linearAlgebraOperationsInternal.h File Reference

#include <headers.h>
#include <operator.h>
#include "process_grid.h"
#include "scalapackWrapper.h"
#include "dftParameters.h"
#include <BLASWrapper.h>
#include <elpa/elpa.h>
#include <unordered_map>
#include <dftUtils.h>

Go to the source code of this file.

Namespaces
namespace	dftfe
namespace	dftfe::linearAlgebraOperations
	Contains linear algebra functions used in the implementation of an eigen solver.
namespace	dftfe::linearAlgebraOperations::internal
	Contains internal functions used in linearAlgebraOperations.

Functions
void	dftfe::linearAlgebraOperations::internal::setupELPAHandleParameters (const MPI_Comm &mpi_communicator, MPI_Comm &processGridCommunicatorActive, const std::shared_ptr< const dftfe::ProcessGrid > &processGrid, const unsigned int na, const unsigned int nev, const unsigned int blockSize, elpa_t &elpaHandle, const dftParameters &dftParams)
	setup ELPA parameters.
void	dftfe::linearAlgebraOperations::internal::createProcessGridSquareMatrix (const MPI_Comm &mpi_communicator, const unsigned size, std::shared_ptr< const dftfe::ProcessGrid > &processGrid, const dftParameters &dftParams, const bool useOnlyThumbRule=false)
	Wrapper function to create a two dimensional processor grid for a square matrix in dftfe::ScaLAPACKMatrix storage format.
void	dftfe::linearAlgebraOperations::internal::createProcessGridRectangularMatrix (const MPI_Comm &mpi_communicator, const unsigned sizeRows, const unsigned sizeColumns, std::shared_ptr< const dftfe::ProcessGrid > &processGrid, const dftParameters &dftParams)
	Wrapper function to create a two dimensional processor grid for a rectangular matrix in dftfe::ScaLAPACKMatrix storage format.
template<typename T>
void	dftfe::linearAlgebraOperations::internal::createGlobalToLocalIdMapsScaLAPACKMat (const std::shared_ptr< const dftfe::ProcessGrid > &processGrid, const dftfe::ScaLAPACKMatrix< T > &mat, std::unordered_map< unsigned int, unsigned int > &globalToLocalRowIdMap, std::unordered_map< unsigned int, unsigned int > &globalToLocalColumnIdMap)
	Creates global row/column id to local row/column ids for dftfe::ScaLAPACKMatrix.
template<typename T>
void	dftfe::linearAlgebraOperations::internal::sumAcrossInterCommScaLAPACKMat (const std::shared_ptr< const dftfe::ProcessGrid > &processGrid, dftfe::ScaLAPACKMatrix< T > &mat, const MPI_Comm &interComm)
	Mpi all reduce of ScaLAPACKMat across a given inter communicator. Used for band parallelization.
template<typename T>
void	dftfe::linearAlgebraOperations::internal::scaleScaLAPACKMat (const std::shared_ptr< const dftfe::ProcessGrid > &processGrid, const std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &BLASWrapperPtr, dftfe::ScaLAPACKMatrix< T > &mat, const T scalar)
	scale a ScaLAPACKMat with a scalar
template<typename T>
void	dftfe::linearAlgebraOperations::internal::broadcastAcrossInterCommScaLAPACKMat (const std::shared_ptr< const dftfe::ProcessGrid > &processGrid, dftfe::ScaLAPACKMatrix< T > &mat, const MPI_Comm &interComm, const unsigned int broadcastRoot)
	MPI_Bcast of ScaLAPACKMat across a given inter communicator from a given broadcast root. Used for band parallelization.
template<typename T>
void	dftfe::linearAlgebraOperations::internal::fillParallelOverlapMatrix (const T *X, const std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &BLASWrapperPtr, const unsigned int XLocalSize, const unsigned int numberVectors, const std::shared_ptr< const dftfe::ProcessGrid > &processGrid, const MPI_Comm &interBandGroupComm, const MPI_Comm &mpiComm, dftfe::ScaLAPACKMatrix< T > &overlapMatPar, const dftParameters &dftParams)
	Computes Sc=X^{T}*Xc and stores in a parallel ScaLAPACK matrix. X^{T} is the subspaceVectorsArray stored in the column major format (N x M). Sc is the overlapMatPar.
template<typename T, typename TLowPrec>
void	dftfe::linearAlgebraOperations::internal::fillParallelOverlapMatrixMixedPrec (const T *X, const std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &BLASWrapperPtr, const unsigned int XLocalSize, const unsigned int numberVectors, const std::shared_ptr< const dftfe::ProcessGrid > &processGrid, const MPI_Comm &interBandGroupComm, const MPI_Comm &mpiComm, dftfe::ScaLAPACKMatrix< T > &overlapMatPar, const dftParameters &dftParams)
	Computes Sc=X^{T}*Xc and stores in a parallel ScaLAPACK matrix. X^{T} is the subspaceVectorsArray stored in the column major format (N x M). Sc is the overlapMatPar.
template<typename T>
void	dftfe::linearAlgebraOperations::internal::subspaceRotation (T *subspaceVectorsArray, const std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &BLASWrapperPtr, const unsigned int subspaceVectorsArrayLocalSize, const unsigned int N, const std::shared_ptr< const dftfe::ProcessGrid > &processGrid, const MPI_Comm &interBandGroupComm, const MPI_Comm &mpiComm, const dftfe::ScaLAPACKMatrix< T > &rotationMatPar, const dftParameters &dftParams, const bool rotationMatTranspose=false, const bool isRotationMatLowerTria=false, const bool doCommAfterBandParal=true)
	Computes X^{T}=Q*X^{T} inplace. X^{T} is the subspaceVectorsArray stored in the column major format (N x M). Q is rotationMatPar (N x N).
template<typename T, typename TLowPrec>
void	dftfe::linearAlgebraOperations::internal::subspaceRotationMixedPrec (T *subspaceVectorsArray, const std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &BLASWrapperPtr, const unsigned int subspaceVectorsArrayLocalSize, const unsigned int N, const std::shared_ptr< const dftfe::ProcessGrid > &processGrid, const MPI_Comm &interBandGroupComm, const MPI_Comm &mpiComm, const dftfe::ScaLAPACKMatrix< T > &rotationMatPar, const dftParameters &dftParams, const bool rotationMatTranspose=false, const bool doCommAfterBandParal=true)
	Computes X^{T}=Q*X^{T} inplace. X^{T} is the subspaceVectorsArray stored in the column major format (N x M). Q is rotationMatPar (N x N).
template<typename T>
void	dftfe::linearAlgebraOperations::internal::subspaceRotationSpectrumSplit (const T *X, const std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &BLASWrapperPtr, T *Y, const unsigned int subspaceVectorsArrayLocalSize, const unsigned int N, const std::shared_ptr< const dftfe::ProcessGrid > &processGrid, const unsigned int numberTopVectors, const MPI_Comm &interBandGroupComm, const MPI_Comm &mpiComm, const dftfe::ScaLAPACKMatrix< T > &QMat, const dftParameters &dftParams, const bool QMatTranspose=false)
	Computes Y^{T}=Q*X^{T}.
template<typename T, typename TLowPrec>
void	dftfe::linearAlgebraOperations::internal::subspaceRotationSpectrumSplitMixedPrec (const T *X, const std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &BLASWrapperPtr, T *Y, const unsigned int subspaceVectorsArrayLocalSize, const unsigned int N, const std::shared_ptr< const dftfe::ProcessGrid > &processGrid, const unsigned int numberTopVectors, const MPI_Comm &interBandGroupComm, const MPI_Comm &mpiComm, const dftfe::ScaLAPACKMatrix< T > &QMat, const dftParameters &dftParams, const bool QMatTranspose=false)
	Computes Y^{T}=Q*X^{T}.
template<typename T, typename TLowPrec>
void	dftfe::linearAlgebraOperations::internal::subspaceRotationCGSMixedPrec (T *subspaceVectorsArray, const std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &BLASWrapperPtr, const unsigned int subspaceVectorsArrayLocalSize, const unsigned int N, const std::shared_ptr< const dftfe::ProcessGrid > &processGrid, const MPI_Comm &interBandGroupComm, const MPI_Comm &mpiComm, const dftfe::ScaLAPACKMatrix< T > &rotationMatPar, const dftParameters &dftParams, const bool rotationMatTranspose=false, const bool doCommAfterBandParal=true)
	Computes X^{T}=Q*X^{T} inplace. X^{T} is the subspaceVectorsArray stored in the column major format (N x M). Q is rotationMatPar (N x N).