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update manual
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dsambit committed Aug 27, 2023
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\subsection{Compiling and installing external libraries}
\dftfe{} is primarily based on the open source finite element library \href{http://www.dealii.org/}{deal.II}, through which external dependencies
on \href{http://p4est.org/}{p4est}, \href{http://www.netlib.org/scalapack/}{ScaLAPACK} and BLAS-LAPACK are set. The other required external libraries, which are
not interfaced via deal.II are \href{http://www.alglib.net/}{ALGLIB}, \href{http://www.tddft.org/programs/libxc/}{Libxc}, \href{https://atztogo.github.io/spglib/}{spglib}, \href{http://www.xmlsoft.org/}{Libxml2} and \href{https://elpa.mpcdf.mpg.de/}{ELPA}. DFT-FE also optionally links to \href{https://www.mcs.anl.gov/petsc/}{PETSc} (via deali.II), \href{http://slepc.upv.es/}{SLEPc} (via deali.II) and to \href{https://developer.nvidia.com/nccl}{nccl} (for GPU compilation). The optional dependencies of PETSc and SLEPc are only required for all-electron calculations using DFT-FE, which uses the more stable Gram-Schmidt orthogonalization routine instead of the default Cholesky-Gram-Schmidt orthognalization. For pseudopotential calculations, PETSc and SLEPc dependencies are not required as the default Cholesky-Gram-Schmidt orthogonalization is very robust. \dftfe{} can also be linked to \href{https://github.com/awvwgk/simple-dftd3}{simple-dftd3} and \href{https://github.com/dftd4/dftd4}{dftd4} in order to provide support for the dftd family of dispersion corrections by Grimme et. al.. Below, we give brief installation instructions for each of the above libraries.
on \href{http://p4est.org/}{p4est} and BLAS-LAPACK are set. The other required external libraries, which are
not interfaced via deal.II are \href{http://www.alglib.net/}{ALGLIB}, \href{http://www.tddft.org/programs/libxc/}{Libxc}, \href{https://atztogo.github.io/spglib/}{spglib}, \href{http://www.xmlsoft.org/}{Libxml2} and \href{https://elpa.mpcdf.mpg.de/}{ELPA} (ELPA requires \href{http://www.netlib.org/scalapack/}{ScaLAPACK}). DFT-FE also optionally links to \href{https://www.mcs.anl.gov/petsc/}{PETSc} (via deali.II), \href{http://slepc.upv.es/}{SLEPc} (via deali.II) and to \href{https://developer.nvidia.com/nccl}{nccl} (for GPU compilation). The optional dependencies of PETSc and SLEPc are only required for all-electron calculations using DFT-FE, which uses the more stable Gram-Schmidt orthogonalization routine instead of the default Cholesky-Gram-Schmidt orthognalization. For pseudopotential calculations, PETSc and SLEPc dependencies are not required as the default Cholesky-Gram-Schmidt orthogonalization is very robust. \dftfe{} can also be linked to \href{https://github.com/awvwgk/simple-dftd3}{simple-dftd3} and \href{https://github.com/dftd4/dftd4}{dftd4} in order to provide support for the dftd family of dispersion corrections by Grimme et. al.. Below, we give brief installation instructions for each of the above libraries.
\subsubsection{Instructions for dependencies: ALGLIB, Libxc, spglib, Libxml2, ScaLAPACK, ELPA, p4est and nccl (nccl is optional)}
\begin{enumerate}
\item {\bf ALGLIB}: Used by \dftfe{} for spline fitting for various radial data. Download the current release of the Alglib free C++ edition from \url{http://www.alglib.net/download.php}. After downloading and unpacking, go to \verb|cpp/src|, and create a shared library using a C++ compiler. For example, using GCC compiler do
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