linearAlgebraOperations.h File Reference

#include <elpaScalaManager.h>
#include <headers.h>
#include <operator.h>
#include "process_grid.h"
#include "scalapackWrapper.h"
#include "dftParameters.h"
#include <BLASWrapper.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.

Functions
void	dftfe::linearAlgebraOperations::inverse (double *A, dftfe::Int N)
	Compute inverse of serial matrix using LAPACK LU factorization.
void	dftfe::linearAlgebraOperations::inverse (std::complex< double > *A, dftfe::Int N)
	Compute inverse of serial matrix using LAPACK LU factorization.
template<typename T, dftfe::utils::MemorySpace memorySpace>
std::pair< double, double >	dftfe::linearAlgebraOperations::generalisedLanczosLowerUpperBoundEigenSpectrum (const std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > > &BLASWrapperPtr, operatorDFTClass< memorySpace > &operatorMatrix, dftfe::linearAlgebra::MultiVector< T, memorySpace > &X, dftfe::linearAlgebra::MultiVector< T, memorySpace > &Y, dftfe::linearAlgebra::MultiVector< T, memorySpace > &Z, dftfe::linearAlgebra::MultiVector< T, memorySpace > &tempVec, const dftParameters &dftParams)
	Calculates an estimate of lower and upper bounds of a matrix using k-step Generalised Lanczos method. Algo is present in PAW PRB paper.
template<typename T, dftfe::utils::MemorySpace memorySpace>
void	dftfe::linearAlgebraOperations::chebyshevFilter (operatorDFTClass< memorySpace > &operatorMatrix, dftfe::linearAlgebra::MultiVector< T, memorySpace > &X, dftfe::linearAlgebra::MultiVector< T, memorySpace > &Y, const dftfe::uInt m, const double a, const double b, const double a0)
	Apply Chebyshev filter to a given subspace.
template<typename T1, typename T2, dftfe::utils::MemorySpace memorySpace>
void	dftfe::linearAlgebraOperations::reformulatedChebyshevFilter (const std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > > &BLASWrapperPtr, operatorDFTClass< memorySpace > &operatorMatrix, dftfe::linearAlgebra::MultiVector< T1, memorySpace > &X, dftfe::linearAlgebra::MultiVector< T1, memorySpace > &Y, dftfe::linearAlgebra::MultiVector< T2, memorySpace > &Residual, dftfe::linearAlgebra::MultiVector< T2, memorySpace > &ResidualNew, std::vector< double > eigenvalues, const dftfe::uInt m, const double a, const double b, const double a0, const bool approxOverlapMatrix)
	Apply Residual based Chebyshev filter to a given subspace.