Base class for building the DFT operator and the action of operator on a vector. More...

#include <operator.h>

Inheritance diagram for dftfe::operatorDFTClass< memorySpace >:

Public Member Functions
virtual	~operatorDFTClass ()
	Destructor.

virtual dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &	getScratchFEMultivector (const unsigned int numVectors, const unsigned int index)=0

virtual dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &	getScratchFEMultivectorSinglePrec (const unsigned int numVectors, const unsigned int index)=0

virtual void	init (const std::vector< double > &kPointCoordinates, const std::vector< double > &kPointWeights)=0

virtual void	reinitkPointSpinIndex (const unsigned int kPointIndex, const unsigned int spinIndex)=0

virtual void	reinitNumberWavefunctions (const unsigned int numWfc)=0

virtual void	HX (dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &src, const double scalarHX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &dst, const bool onlyHPrimePartForFirstOrderDensityMatResponse=false)=0

virtual void	HXWithLowdinOrthonormalisedInput (dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &src, const double scalarHX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &dst, const bool onlyHPrimePartForFirstOrderDensityMatResponse=false)=0

virtual void	overlapMatrixTimesX (dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &src, const double scalarOX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &dst, const bool useApproximateMatrixEntries=true)=0

virtual void	overlapInverseMatrixTimesX (dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &src, const double scalarOinvX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &dst)=0

virtual void	overlapInverseMatrixTimesX (dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &src, const double scalarOinvX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &dst)=0

virtual void	HXCheby (dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &src, const double scalarHX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &dst, const bool onlyHPrimePartForFirstOrderDensityMatResponse=false, const bool skip1=false, const bool skip2=false, const bool skip3=false)=0

virtual void	HXCheby (dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &src, const double scalarHX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &dst, const bool onlyHPrimePartForFirstOrderDensityMatResponse=false, const bool skip1=false, const bool skip2=false, const bool skip3=false)=0

virtual dftUtils::constraintMatrixInfo< dftfe::utils::MemorySpace::HOST > *	getOverloadedConstraintMatrixHost () const =0

virtual dftUtils::constraintMatrixInfo< memorySpace > *	getOverloadedConstraintMatrix () const =0

virtual const MPI_Comm &	getMPICommunicatorDomain ()=0

virtual const dftfe::utils::MemoryStorage< double, memorySpace > &	getInverseSqrtMassVector ()=0

virtual const dftfe::utils::MemoryStorage< double, memorySpace > &	getSqrtMassVector ()=0

Detailed Description

template<dftfe::utils::MemorySpace memorySpace>
class dftfe::operatorDFTClass< memorySpace >

Base class for building the DFT operator and the action of operator on a vector.

Author: Phani Motamarri, Sambit Das

Member Function Documentation

◆ getInverseSqrtMassVector()

template<dftfe::utils::MemorySpace memorySpace>

virtual const dftfe::utils::MemoryStorage< double, memorySpace > & dftfe::operatorDFTClass< memorySpace >::getInverseSqrtMassVector ( )

pure virtual

Implemented in dftfe::KohnShamHamiltonianOperator< memorySpace >.

◆ getMPICommunicatorDomain()

template<dftfe::utils::MemorySpace memorySpace>

virtual const MPI_Comm & dftfe::operatorDFTClass< memorySpace >::getMPICommunicatorDomain ( )

pure virtual

Implemented in dftfe::KohnShamHamiltonianOperator< memorySpace >.

◆ getOverloadedConstraintMatrix()

template<dftfe::utils::MemorySpace memorySpace>

virtual dftUtils::constraintMatrixInfo< memorySpace > * dftfe::operatorDFTClass< memorySpace >::getOverloadedConstraintMatrix ( ) const

pure virtual

Implemented in dftfe::KohnShamHamiltonianOperator< memorySpace >.

◆ getOverloadedConstraintMatrixHost()

template<dftfe::utils::MemorySpace memorySpace>

virtual dftUtils::constraintMatrixInfo< dftfe::utils::MemorySpace::HOST > * dftfe::operatorDFTClass< memorySpace >::getOverloadedConstraintMatrixHost ( ) const

pure virtual

Implemented in dftfe::KohnShamHamiltonianOperator< memorySpace >.

◆ getScratchFEMultivector()

template<dftfe::utils::MemorySpace memorySpace>

virtual dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > & dftfe::operatorDFTClass< memorySpace >::getScratchFEMultivector	(	const unsigned int	numVectors,
		const unsigned int	index )

pure virtual

Implemented in dftfe::KohnShamHamiltonianOperator< memorySpace >.

◆ getScratchFEMultivectorSinglePrec()

template<dftfe::utils::MemorySpace memorySpace>

virtual dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > & dftfe::operatorDFTClass< memorySpace >::getScratchFEMultivectorSinglePrec	(	const unsigned int	numVectors,
		const unsigned int	index )

pure virtual

Implemented in dftfe::KohnShamHamiltonianOperator< memorySpace >.

◆ getSqrtMassVector()

template<dftfe::utils::MemorySpace memorySpace>

virtual const dftfe::utils::MemoryStorage< double, memorySpace > & dftfe::operatorDFTClass< memorySpace >::getSqrtMassVector ( )

pure virtual

Implemented in dftfe::KohnShamHamiltonianOperator< memorySpace >.

◆ HX()

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::operatorDFTClass< memorySpace >::HX	(	dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &	src,
		const double	scalarHX,
		const double	scalarY,
		const double	scalarX,
		dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &	dst,
		const bool	onlyHPrimePartForFirstOrderDensityMatResponse = false )

pure virtual

Implemented in dftfe::KohnShamHamiltonianOperator< memorySpace >.

◆ HXCheby() [1/2]

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::operatorDFTClass< memorySpace >::HXCheby	(	dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &	src,
		const double	scalarHX,
		const double	scalarY,
		const double	scalarX,
		dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &	dst,
		const bool	onlyHPrimePartForFirstOrderDensityMatResponse = false,
		const bool	skip1 = false,
		const bool	skip2 = false,
		const bool	skip3 = false )

pure virtual

Implemented in dftfe::KohnShamHamiltonianOperator< memorySpace >.

◆ HXCheby() [2/2]

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::operatorDFTClass< memorySpace >::HXCheby	(	dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &	src,
		const double	scalarHX,
		const double	scalarY,
		const double	scalarX,
		dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &	dst,
		const bool	onlyHPrimePartForFirstOrderDensityMatResponse = false,
		const bool	skip1 = false,
		const bool	skip2 = false,
		const bool	skip3 = false )

pure virtual

Implemented in dftfe::KohnShamHamiltonianOperator< memorySpace >.

◆ HXWithLowdinOrthonormalisedInput()

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::operatorDFTClass< memorySpace >::HXWithLowdinOrthonormalisedInput	(	dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &	src,
		const double	scalarHX,
		const double	scalarY,
		const double	scalarX,
		dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &	dst,
		const bool	onlyHPrimePartForFirstOrderDensityMatResponse = false )

pure virtual

Implemented in dftfe::KohnShamHamiltonianOperator< memorySpace >.

◆ init()

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::operatorDFTClass< memorySpace >::init	(	const std::vector< double > &	kPointCoordinates,
		const std::vector< double > &	kPointWeights )

pure virtual

Implemented in dftfe::KohnShamHamiltonianOperator< memorySpace >.

◆ overlapInverseMatrixTimesX() [1/2]

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::operatorDFTClass< memorySpace >::overlapInverseMatrixTimesX	(	dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &	src,
		const double	scalarOinvX,
		const double	scalarY,
		const double	scalarX,
		dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &	dst )

pure virtual

Implemented in dftfe::KohnShamHamiltonianOperator< memorySpace >.

◆ overlapInverseMatrixTimesX() [2/2]

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::operatorDFTClass< memorySpace >::overlapInverseMatrixTimesX	(	dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &	src,
		const double	scalarOinvX,
		const double	scalarY,
		const double	scalarX,
		dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &	dst )

pure virtual

Implemented in dftfe::KohnShamHamiltonianOperator< memorySpace >.

◆ overlapMatrixTimesX()

template<dftfe::utils::MemorySpace memorySpace>

virtual void dftfe::operatorDFTClass< memorySpace >::overlapMatrixTimesX	(	dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &	src,
		const double	scalarOX,
		const double	scalarY,
		const double	scalarX,
		dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &	dst,
		const bool	useApproximateMatrixEntries = true )