Merged in ML-XC-LLmetaGGA (pull request #580)

XC refactoring

Approved-by: Nikhil Kodali
Approved-by: Phani Motamarri

.gitignore

@@ -77,3 +77,15 @@ tagfile
 \#*
 .\#*
 latex/
+
+# OS generated files #
+######################
+.DS_Store
+
+# User-specific stuff
+.idea/**/workspace.xml
+.idea/**/tasks.xml
+.idea/**/usage.statistics.xml
+.idea/**/dictionaries
+.idea/**/shelf
+indentationStandard/programs/

CMakeLists.txt

@@ -51,16 +51,24 @@ SET(TARGET_SRC
  ./src/dft/vselfBinsManager.cc
  ./src/dft/energyCalculator.cc
  ./src/dft/densityCalculator.cc
+ ./src/dft/computeAuxProjectedDensityMatrixFromPSI.cc
  ./src/dft/densityFirstOrderResponseCalculator.cc
  ./src/dft/applyMultipoleDirichletBC.cc
  ./src/excManager/excDensityBaseClass.cpp
  ./src/excManager/excDensityLDAClass.cpp
  ./src/excManager/excWavefunctionBaseClass.cpp
  ./src/excManager/excDensityGGAClass.cpp
+ ./src/excManager/excDensityLLMGGAClass.cpp
  ./src/excManager/excManager.cpp
  ./src/excManager/excWavefunctionNoneClass.cpp
+ ./src/excManager/AuxDensityFE.cpp
+ ./src/excManager/AuxDensityMatrixSlater.cpp
  ./src/excManager/NNGGA.cc
  ./src/excManager/NNLDA.cc
+ ./src/excManager/NNLLMGGA.cpp
+ ./src/excManager/SlaterBasisData.cpp
+ ./src/excManager/SlaterBasisSet.cpp
+ ./src/excManager/SphericalHarmonicFunc.cpp
  ./src/poisson/poissonSolverProblem.cc
  ./src/helmholtz/kerkerSolverProblem.cc
  ./src/dftOperator/KohnShamHamiltonianOperator.cc
@@ -111,6 +119,7 @@ SET(TARGET_SRC
  ./utils/MPIWriteOnFile.cpp
  ./utils/QuadDataCompositeWrite.cpp
  ./utils/PeriodicTable.cc
+ ./utils/FiniteDifference.cc
  ./src/dft/dftd.cc
  ./src/mdi/MDIEngine.cpp
  ./src/mdi/libraryMDI.cpp

demo/ex1/parameterFile_a.prm

@@ -17,7 +17,7 @@ end
 
 
 subsection DFT functional parameters
- set EXCHANGE CORRELATION TYPE = 4
+ set EXCHANGE CORRELATION TYPE = GGA-PBE
  set PSEUDOPOTENTIAL CALCULATION = true
  set PSEUDOPOTENTIAL FILE NAMES LIST = pseudo.inp
 end

demo/ex1/parameterFile_b.prm

@@ -18,7 +18,7 @@ subsection Boundary conditions
 end
 
 subsection DFT functional parameters
- set EXCHANGE CORRELATION TYPE = 4
+ set EXCHANGE CORRELATION TYPE = GGA-PBE
  set PSEUDOPOTENTIAL CALCULATION = true
  set PSEUDOPOTENTIAL FILE NAMES LIST = pseudo.inp
 end

demo/ex2/parameterFile_a.prm

@@ -41,7 +41,7 @@ end
 
 
 subsection DFT functional parameters
- set EXCHANGE CORRELATION TYPE = 4
+ set EXCHANGE CORRELATION TYPE = GGA-PBE
  set PSEUDOPOTENTIAL CALCULATION = true 
  set PSEUDOPOTENTIAL FILE NAMES LIST = pseudo.inp
 end

demo/ex2/parameterFile_b.prm

@@ -43,7 +43,7 @@ end
 
 
 subsection DFT functional parameters
- set EXCHANGE CORRELATION TYPE = 4
+ set EXCHANGE CORRELATION TYPE = GGA-PBE
  set PSEUDOPOTENTIAL CALCULATION = true
  set PSEUDOPOTENTIAL FILE NAMES LIST = pseudo.inp
 end

demo/ex3/parameterFile.prm

@@ -39,7 +39,7 @@ end
 
 
 subsection DFT functional parameters
- set EXCHANGE CORRELATION TYPE = 4
+ set EXCHANGE CORRELATION TYPE = GGA-PBE
  set PSEUDOPOTENTIAL CALCULATION = true
  set PSEUDOPOTENTIAL FILE NAMES LIST = pseudo.inp
 end

doc/manual/manual.tex

@@ -136,7 +136,7 @@
 \hfill{\Huge \fontfamily{\sfdefault}\selectfont User Manual \\
 \raggedleft \huge \fontfamily{\sfdefault}\selectfont Version
 % keep the following line as is so that we can replace this using a script:
-1.1.0-pre (dev) %VERSION-INFO%
+1.2.0-pre (dev) %VERSION-INFO%
 \\\large(generated \today)\\
 \vspace{1.5em}
 {\Large Sambit Das\,\\Vikram Gavini\,\\Phani Motamarri\\}

doc/manual/parameters.tex

@@ -512,16 +512,16 @@ \subsection{Parameters in section \tt DFT functional parameters}
 
 \index[prmindex]{EXCHANGE CORRELATION TYPE}
 \index[prmindexfull]{DFT functional parameters!EXCHANGE CORRELATION TYPE}
-{\it Value:} 1
+{\it Value:} GGA-PBE
 
 
-{\it Default:} 1
+{\it Default:} GGA-PBE
 
 
-{\it Description:} [Standard] Parameter specifying the type of exchange-correlation to be used: 1(LDA: Perdew Zunger Ceperley Alder correlation with Slater Exchange[PRB. 23, 5048 (1981)]), 2(LDA: Perdew-Wang 92 functional with Slater Exchange [PRB. 45, 13244 (1992)]), 3(LDA: Vosko, Wilk \& Nusair with Slater Exchange[Can. J. Phys. 58, 1200 (1980)]), 4(GGA: Perdew-Burke-Ernzerhof functional [PRL. 77, 3865 (1996)], 5(RPBE: B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999)), 6(ML-XC NNLDA: LDA-PW + NN), 7(ML-XC NNGGA: GGA-PBE + NN). Caution: options 6-7 are experimental and only accessible to the DFT-FE developers currently.
+{\it Description:} [Standard] Parameter specifying the type of exchange-correlation to be used: LDA-PZ (Perdew Zunger Ceperley Alder correlation with Slater Exchange[PRB. 23, 5048 (1981)]), LDA-PW (Perdew-Wang 92 functional with Slater Exchange [PRB. 45, 13244 (1992)]), LDA-VWN (Vosko, Wilk \& Nusair with Slater Exchange[Can. J. Phys. 58, 1200 (1980)]), GGA-PBE (Perdew-Burke-Ernzerhof functional [PRL. 77, 3865 (1996)]), GGA-RPBE (RPBE: B. Hammer, L. B. Hansen, and J. K. Nørskov, Phys. Rev. B 59, 7413 (1999)), MLXC-NNLDA (LDA-PW + NN-LDA), MLXC-NNGGA (GGA-PBE + NN-GGA), MLXC-NNLLMGGA (GGA-PBE + NN Laplacian level MGGA). Caution: MLXC options are experimental.
 
 
-{\it Possible values:} An integer $n$ such that $1\leq n \leq 8$
+{\it Possible values:} Any one of LDA-PZ, LDA-PW, LDA-VWN, GGA-PBE, GGA-RPBE, MLXC-NNLDA, MLXC-NNGGA, and MLXC-NNLLMGGA
 \item {\it Parameter name:} {\tt MODEL XC INPUT FILE}
 \phantomsection\label{parameters:DFT functional parameters/MODEL XC INPUT FILE}
 \label{parameters:DFT_20functional_20parameters/MODEL_20XC_20INPUT_20FILE}
@@ -535,8 +535,40 @@ \subsection{Parameters in section \tt DFT functional parameters}
 {\it Default:} 
 
 
-{\it Description:} [Developer] File that contains both the pytorch ML-XC NN model (.ptc file) and the tolerances. This is an experimental feature to test out any new XC functional developed using machine learning.
+{\it Description:} [Developer] File that contains both the pytorch MLXC NN model (.ptc file) and the tolerances. This is an experimental feature to test out any new XC functional developed using machine learning.
+
+{\it Possible values:} Any string
+\item {\it Parameter name:} {\tt AUX BASIS TYPE}
+\phantomsection\label{parameters:DFT functional parameters/AUX BASIS TYPE}
+\label{parameters:DFT_20functional_20parameters/AUX_20BASIS_20TYPE}
+
+
+\index[prmindex]{AUX BASIS TYPE}
+\index[prmindexfull]{DFT functional parameters!AUX BASIS TYPE}
+{\it Value:} FE
+
+
+{\it Default:} FE
+
+
+{\it Description:} [Developer] Auxiliary basis for projecting the Kohn-Sham density or density matrix for XC evaluation. FE is the default option.
+
+
+{\it Possible values:} Any one of FE, SLATER, and PW
+\item {\it Parameter name:} {\tt AUX BASIS DATA}
+\phantomsection\label{parameters:DFT functional parameters/AUX BASIS DATA}
+\label{parameters:DFT_20functional_20parameters/AUX_20BASIS_20DATA}
+
+
+\index[prmindex]{AUX BASIS DATA}
+\index[prmindexfull]{DFT functional parameters!AUX BASIS DATA}
+{\it Value:} 
+
+
+{\it Default:} 
+
 
+{\it Description:} [Developer] File that contains additional information for the Auxiliary basis selected in AUX BASIS TYPE.
 
 {\it Possible values:} Any string
 \item {\it Parameter name:} {\tt NET CHARGE}

doc/manual/rundftfe.tex

@@ -105,14 +105,14 @@ \subsubsection{Example 1}\label{sec:example1}
 Set the required DFT functional input parameters for pseudopotential calculation 
 \begin{verbatim}
 subsection DFT functional parameters
- set EXCHANGE CORRELATION TYPE = 4
+ set EXCHANGE CORRELATION TYPE = GGA-PBE
  set PSEUDOPOTENTIAL CALCULATION = true
  set PSEUDOPOTENTIAL FILE NAMES LIST = pseudo.inp
 end
 \end{verbatim}
 where
 \begin{itemize} 
-\item The choice of ``4'' for \verb|EXCHANGE CORRELATION TYPE| corresponds to ``GGA: Perdew-Burke-Ernzerhof
+\item The choice of ``GGA-PBE'' for \verb|EXCHANGE CORRELATION TYPE| corresponds to ``Perdew-Burke-Ernzerhof
 functional [PRL. 77, 3865 (1996)]'' functional. 
 
 \item ``pseudo.inp'', given as input to \verb|PSEUDOPOTENTIAL FILE NAMES LIST| is an external file (any other file name can be used) in the same workspace, which contains the list of pseudopotential file names in \verb|UPF| format corresponding to the atom types involved in the calculations. The file is formatted as 

include/AuxDensityFE.h

@@ -0,0 +1,79 @@
+//
+// Created by Sambit Das.
+//
+
+#ifndef DFTFE_AUXDM_AUXDENSITYFE_H
+#define DFTFE_AUXDM_AUXDENSITYFE_H
+
+#include <vector>
+#include <utility>
+#include <AuxDensityMatrix.h>
+
+namespace dftfe
+{
+ class AuxDensityFE : public AuxDensityMatrix
+ {
+ public:
+ // CAUTION: points have to be a contiguous subset of d_quadPointsSet
+ void
+ applyLocalOperations(
+ const std::vector<double> &points,
+ std::unordered_map<DensityDescriptorDataAttributes, std::vector<double>>
+ &densityData) override;
+
+ void
+ evalOverlapMatrixStart(const std::vector<double> &quadpts,
+ const std::vector<double> &quadWt) override;
+
+ void
+ evalOverlapMatrixEnd(const MPI_Comm &mpiComm) override;
+
+ void
+ projectDensityMatrixStart(
+ std::unordered_map<std::string, std::vector<double>> &projectionInputs,
+ int iSpin) override;
+
+ void
+ projectDensityMatrixEnd(const MPI_Comm &mpiComm) override;
+
+ /**
+ * @brief Projects the quadrature density to aux basis (L2 projection).
+ * This is actually a copy call. All the local partition quadrature points
+ * must to be passed to this function in one go
+ *
+ * @param projectionInputs is a map from string to inputs needed
+ * for projection.
+ * projectionInputs["quadpts"],
+ * projectionInputs["quadWt"],
+ * projectionInputs["densityFunc"]
+ * projectionInputs["gradDensityFunc"]
+ *
+ * densityFunc The density Values at quad points
+ * densityFunc(spin_index, quad_index),
+ * quad_index is fastest.
+ *
+ * gradDensityFunc The density Values at quad points
+ * gradDensityFunc(spin_index, quad_index,dim_index),
+ * dim_index is fastest.
+ *
+ */
+ void
+ projectDensityStart(std::unordered_map<std::string, std::vector<double>>
+ &projectionInputs) override;
+
+ void
+ projectDensityEnd(const MPI_Comm &mpiComm) override;
+
+
+ private:
+ std::vector<double> d_densityValsTotalAllQuads;
+ std::vector<double> d_densityValsSpinUpAllQuads;
+ std::vector<double> d_densityValsSpinDownAllQuads;
+ std::vector<double> d_gradDensityValsSpinUpAllQuads;
+ std::vector<double> d_gradDensityValsSpinDownAllQuads;
+ std::vector<double> d_quadPointsAll;
+ std::vector<double> d_quadWeightsAll;
+ };
+} // namespace dftfe
+
+#endif // DFTFE_AUXDM_AUXDENSITYFE_H

include/AuxDensityMatrix.h

@@ -0,0 +1,87 @@
+//
+// Created by Arghadwip Paul.
+//
+
+#ifndef DFTFE_AUXDM_AUXDENSITYMATRIX_H
+#define DFTFE_AUXDM_AUXDENSITYMATRIX_H
+
+#include <vector>
+#include <utility>
+#include <map>
+#include <string>
+#include <unordered_map>
+#include <mpi.h>
+
+namespace dftfe
+{
+ enum class DensityDescriptorDataAttributes
+ {
+ valuesTotal,
+ valuesSpinUp,
+ valuesSpinDown,
+ gradValuesSpinUp,
+ gradValuesSpinDown,
+ hessianSpinUp,
+ hessianSpinDown,
+ laplacianSpinUp,
+ laplacianSpinDown
+ };
+
+ class AuxDensityMatrix
+ {
+ public:
+ /**
+ * @brief compute local descriptors of the aux basis electron-density
+ * representation at the supplied set of points using
+ */
+ virtual void
+ applyLocalOperations(
+ const std::vector<double> &Points,
+ std::unordered_map<DensityDescriptorDataAttributes, std::vector<double>>
+ &densityData) = 0;
+
+ /**
+ * @brief Compute aux basis overlap matrix batchwise contribution from
+ * supplied set of quadrature points and their associated weights
+ */
+ virtual void
+ evalOverlapMatrixStart(const std::vector<double> &quadpts,
+ const std::vector<double> &quadWt) = 0;
+
+ /**
+ * @brief for MPI accumulation
+ */
+ virtual void
+ evalOverlapMatrixEnd(const MPI_Comm &mpiComm) = 0;
+
+ /**
+ * @brief Projects the KS density matrix to aux basis (L2 projection) batch wise
+ */
+ virtual void
+ projectDensityMatrixStart(
+ std::unordered_map<std::string, std::vector<double>> &projectionInputs,
+ int iSpin) = 0;
+
+ /**
+ * @brief for MPI accumulation
+ */
+ virtual void
+ projectDensityMatrixEnd(const MPI_Comm &mpiComm) = 0;
+
+
+ /**
+ * @brief Projects the quadrature density to aux basis (L2 projection) batch wise
+ */
+ virtual void
+ projectDensityStart(std::unordered_map<std::string, std::vector<double>>
+ &projectionInputs) = 0;
+
+ /**
+ * @brief for MPI accumulation
+ */
+ virtual void
+ projectDensityEnd(const MPI_Comm &mpiComm) = 0;
+ };
+} // namespace dftfe
+
+#endif // DFTFE_AUXDM_AUXDENSITYMATRIX_H