#include <KohnShamDFTBaseOperator.h>

Inheritance diagram for dftfe::KohnShamDFTBaseOperator< memorySpace >:

Public Member Functions
	KohnShamDFTBaseOperator (std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > > BLASWrapperPtr, std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > BLASWrapperPtrHost, std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, memorySpace > > basisOperationsPtr, std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > basisOperationsPtrHost, std::shared_ptr< dftfe::pseudopotentialBaseClass< dataTypes::number, memorySpace > > pseudopotentialClassPtr, std::shared_ptr< excManager< memorySpace > > excManagerPtr, dftParameters *dftParamsPtr, const dftfe::uInt densityQuadratureID, const dftfe::uInt lpspQuadratureID, const dftfe::uInt feOrderPlusOneQuadratureID, const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain)
void	init (const std::vector< double > &kPointCoordinates, const std::vector< double > &kPointWeights)
void	resetExtPotHamFlag ()
void	resetKohnShamOp ()
const MPI_Comm &	getMPICommunicatorDomain ()
dftUtils::constraintMatrixInfo< dftfe::utils::MemorySpace::HOST > *	getOverloadedConstraintMatrixHost () const
dftUtils::constraintMatrixInfo< memorySpace > *	getOverloadedConstraintMatrix () const
dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &	getScratchFEMultivector (const dftfe::uInt numVectors, const dftfe::uInt index)
dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &	getScratchFEMultivectorSinglePrec (const dftfe::uInt numVectors, const dftfe::uInt index)
void	computeVEff (std::shared_ptr< AuxDensityMatrix< memorySpace > > auxDensityXCRepresentationPtr, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &phiValues, const dftfe::uInt spinIndex=0)
	Computes effective potential involving exchange-correlation functionals.
void	setVEff (const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &vKS_quadValues, const dftfe::uInt spinIndex)
	Sets the V-eff potential.
void	computeVEffExternalPotCorr (const std::map< dealii::CellId, std::vector< double > > &externalPotCorrValues)
void	computeVEffPrime (std::shared_ptr< AuxDensityMatrix< memorySpace > > auxDensityXCRepresentationPtr, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &rhoPrimeValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &gradRhoPrimeValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &phiPrimeValues, const dftfe::uInt spinIndex)
void	reinitkPointSpinIndex (const dftfe::uInt kPointIndex, const dftfe::uInt spinIndex)
	sets the data member to appropriate kPoint and spin Index
void	reinitNumberWavefunctions (const dftfe::uInt numWfc)
const dftfe::utils::MemoryStorage< double, memorySpace > &	getInverseSqrtMassVector ()
const dftfe::utils::MemoryStorage< double, memorySpace > &	getSqrtMassVector ()
void	computeCellHamiltonianMatrix (const bool onlyHPrimePartForFirstOrderDensityMatResponse=false)
void	computeCellHamiltonianMatrixExtPotContribution ()
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) override
	Computing Y = scalarHXHX + scalarXX + scalarY*Y for a given X and Y in full precision.
void	HX (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) override
	Computing Y = scalarHXHX + scalarXX + scalarY*Y for a given X and Y in full precision.
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)
	Computing Y = scalarHXM^{1/2}HM^{1/2}X + scalarXX + scalarY*Y for a given X and Y in full precision. Used for TD-DFT and Inverse DFT calc.
void	setVEffExternalPotCorrToZero ()
Public Member Functions inherited from dftfe::operatorDFTClass< memorySpace >
virtual	~operatorDFTClass ()
	Destructor.
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	overlapSqrtInverseMatrixTimesX (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

Protected Attributes
std::shared_ptr< AtomicCenteredNonLocalOperator< dataTypes::number, memorySpace > >	d_pseudopotentialNonLocalOperator
std::shared_ptr< AtomicCenteredNonLocalOperator< dataTypes::numberFP32, memorySpace > >	d_pseudopotentialNonLocalOperatorSinglePrec
std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > >	d_BLASWrapperPtr
std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > >	d_BLASWrapperPtrHost
std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, memorySpace > >	d_basisOperationsPtr
std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > >	d_basisOperationsPtrHost
std::shared_ptr< dftfe::pseudopotentialBaseClass< dataTypes::number, memorySpace > >	d_pseudopotentialClassPtr
std::shared_ptr< excManager< memorySpace > >	d_excManagerPtr
dftParameters *	d_dftParamsPtr
std::vector< dftfe::utils::MemoryStorage< dataTypes::number, memorySpace > >	d_cellHamiltonianMatrix
std::vector< dftfe::utils::MemoryStorage< dataTypes::numberFP32, memorySpace > >	d_cellHamiltonianMatrixSinglePrec
dftfe::utils::MemoryStorage< double, memorySpace >	d_cellHamiltonianMatrixExtPot
dftfe::utils::MemoryStorage< dataTypes::number, memorySpace >	d_cellWaveFunctionMatrixSrc
dftfe::utils::MemoryStorage< dataTypes::number, memorySpace >	d_cellWaveFunctionMatrixDst
dftfe::utils::MemoryStorage< dataTypes::numberFP32, memorySpace >	d_cellWaveFunctionMatrixSrcSinglePrec
dftfe::utils::MemoryStorage< dataTypes::numberFP32, memorySpace >	d_cellWaveFunctionMatrixDstSinglePrec
dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace >	d_pseudopotentialNonLocalProjectorTimesVectorBlock
dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace >	d_pseudopotentialNonLocalProjectorTimesVectorBlockSinglePrec
dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace >	d_tempBlockVectorOverlapInvX
dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace >	d_tempBlockVectorOverlapInvXSinglePrec
dftfe::utils::MemoryStorage< double, memorySpace >	d_VeffJxW
dftfe::utils::MemoryStorage< double, memorySpace >	d_BeffxJxW
dftfe::utils::MemoryStorage< double, memorySpace >	d_BeffyJxW
dftfe::utils::MemoryStorage< double, memorySpace >	d_BeffzJxW
dftfe::utils::MemoryStorage< double, memorySpace >	d_VeffExtPotJxW
dftfe::utils::MemoryStorage< double, memorySpace >	d_invJacderExcWithSigmaTimesGradRhoJxW
dftfe::utils::MemoryStorage< double, memorySpace >	d_invJacderExcWithSigmaTimesMagXTimesGradRhoJxW
dftfe::utils::MemoryStorage< double, memorySpace >	d_invJacderExcWithSigmaTimesMagYTimesGradRhoJxW
dftfe::utils::MemoryStorage< double, memorySpace >	d_invJacderExcWithSigmaTimesMagZTimesGradRhoJxW
dftfe::utils::MemoryStorage< double, memorySpace >	d_invJacinvJacderExcWithTauJxW
std::vector< dftfe::utils::MemoryStorage< double, memorySpace > >	d_invJacKPointTimesJxW
std::vector< dftfe::utils::MemoryStorage< double, memorySpace > >	d_halfKSquareTimesDerExcwithTauJxW
std::vector< dftfe::utils::MemoryStorage< double, memorySpace > >	d_derExcwithTauTimesinvJacKpointTimesJxW
std::shared_ptr< dftUtils::constraintMatrixInfo< memorySpace > >	inverseMassVectorScaledConstraintsNoneDataInfoPtr
std::shared_ptr< dftUtils::constraintMatrixInfo< memorySpace > >	inverseSqrtMassVectorScaledConstraintsNoneDataInfoPtr
std::vector< double >	d_kPointCoordinates
std::vector< double >	d_kPointWeights
dftfe::utils::MemoryStorage< double, memorySpace >	tempHamMatrixRealBlock
dftfe::utils::MemoryStorage< double, memorySpace >	tempHamMatrixImagBlock
dftfe::utils::MemoryStorage< double, memorySpace >	tempHamMatrixBXBlockNonCollin
dftfe::utils::MemoryStorage< double, memorySpace >	tempHamMatrixBYBlockNonCollin
dftfe::utils::MemoryStorage< double, memorySpace >	tempHamMatrixBZBlockNonCollin
const dftfe::uInt	d_densityQuadratureID
const dftfe::uInt	d_lpspQuadratureID
const dftfe::uInt	d_feOrderPlusOneQuadratureID
dftfe::uInt	d_kPointIndex
dftfe::uInt	d_spinIndex
dftfe::uInt	d_HamiltonianIndex
bool	d_isExternalPotCorrHamiltonianComputed
const MPI_Comm	d_mpiCommParent
const MPI_Comm	d_mpiCommDomain
const dftfe::uInt	n_mpi_processes
const dftfe::uInt	this_mpi_process
dftfe::uInt	d_cellsBlockSizeHamiltonianConstruction
dftfe::uInt	d_cellsBlockSizeHX
dftfe::uInt	d_numVectorsInternal
dftfe::uInt	d_nOMPThreads
dealii::ConditionalOStream	pcout
dealii::TimerOutput	computing_timer
std::shared_ptr< hubbard< dataTypes::number, memorySpace > >	d_hubbardClassPtr
bool	d_useHubbard
dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace >	d_srcNonLocalTemp
dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace >	d_dstNonLocalTemp
dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace >	d_srcNonLocalTempSinglePrec
dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace >	d_dstNonLocalTempSinglePrec
dftfe::utils::MemoryStorage< dftfe::uInt, memorySpace >	d_mapNodeIdToProcId

Constructor & Destructor Documentation

◆ KohnShamDFTBaseOperator()

template<dftfe::utils::MemorySpace memorySpace>

dftfe::KohnShamDFTBaseOperator< memorySpace >::KohnShamDFTBaseOperator	(	std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > >	BLASWrapperPtr,
		std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > >	BLASWrapperPtrHost,
		std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, memorySpace > >	basisOperationsPtr,
		std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > >	basisOperationsPtrHost,
		std::shared_ptr< dftfe::pseudopotentialBaseClass< dataTypes::number, memorySpace > >	pseudopotentialClassPtr,
		std::shared_ptr< excManager< memorySpace > >	excManagerPtr,
		dftParameters *	dftParamsPtr,
		const dftfe::uInt	densityQuadratureID,
		const dftfe::uInt	lpspQuadratureID,
		const dftfe::uInt	feOrderPlusOneQuadratureID,
		const MPI_Comm &	mpi_comm_parent,
		const MPI_Comm &	mpi_comm_domain )

Member Function Documentation

◆ computeCellHamiltonianMatrix()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamDFTBaseOperator< memorySpace >::computeCellHamiltonianMatrix ( const bool onlyHPrimePartForFirstOrderDensityMatResponse = false )

◆ computeCellHamiltonianMatrixExtPotContribution()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamDFTBaseOperator< memorySpace >::computeCellHamiltonianMatrixExtPotContribution ( )

◆ computeVEff()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamDFTBaseOperator< memorySpace >::computeVEff	(	std::shared_ptr< AuxDensityMatrix< memorySpace > >	auxDensityXCRepresentationPtr,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	phiValues,
		const dftfe::uInt	spinIndex = 0 )

Computes effective potential involving exchange-correlation functionals.

Parameters

auxDensityMatrixRepresentation	core plus valence electron-density
phiValues	electrostatic potential arising both from electron-density and nuclear charge

◆ computeVEffExternalPotCorr()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamDFTBaseOperator< memorySpace >::computeVEffExternalPotCorr ( const std::map< dealii::CellId, std::vector< double > > & externalPotCorrValues )

◆ computeVEffPrime()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamDFTBaseOperator< memorySpace >::computeVEffPrime	(	std::shared_ptr< AuxDensityMatrix< memorySpace > >	auxDensityXCRepresentationPtr,
		const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	rhoPrimeValues,
		const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	gradRhoPrimeValues,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	phiPrimeValues,
		const dftfe::uInt	spinIndex )

◆ getInverseSqrtMassVector()

template<dftfe::utils::MemorySpace memorySpace>

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

virtual

Implements dftfe::operatorDFTClass< memorySpace >.

◆ getMPICommunicatorDomain()

template<dftfe::utils::MemorySpace memorySpace>

const MPI_Comm & dftfe::KohnShamDFTBaseOperator< memorySpace >::getMPICommunicatorDomain ( )

virtual

Implements dftfe::operatorDFTClass< memorySpace >.

◆ getOverloadedConstraintMatrix()

template<dftfe::utils::MemorySpace memorySpace>

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

inlinevirtual

Implements dftfe::operatorDFTClass< memorySpace >.

◆ getOverloadedConstraintMatrixHost()

template<dftfe::utils::MemorySpace memorySpace>

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

virtual

Implements dftfe::operatorDFTClass< memorySpace >.

◆ getScratchFEMultivector()

template<dftfe::utils::MemorySpace memorySpace>

dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > & dftfe::KohnShamDFTBaseOperator< memorySpace >::getScratchFEMultivector	(	const dftfe::uInt	numVectors,
		const dftfe::uInt	index )

virtual

Implements dftfe::operatorDFTClass< memorySpace >.

◆ getScratchFEMultivectorSinglePrec()

template<dftfe::utils::MemorySpace memorySpace>

dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > & dftfe::KohnShamDFTBaseOperator< memorySpace >::getScratchFEMultivectorSinglePrec	(	const dftfe::uInt	numVectors,
		const dftfe::uInt	index )

virtual

Implements dftfe::operatorDFTClass< memorySpace >.

◆ getSqrtMassVector()

template<dftfe::utils::MemorySpace memorySpace>

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

virtual

Implements dftfe::operatorDFTClass< memorySpace >.

◆ HX() [1/2]

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamDFTBaseOperator< 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 )

overridevirtual

Computing Y = scalarHX*HX + scalarX*X + scalarY*Y for a given X and Y in full precision.

Parameters

src	X vector
scalarHX	scalar for HX
scalarY	scalar for Y
scalarX	scalar for X
dst	Y vector
onlyHPrimePartForFirstOrderDensityMatResponse	flag to compute only HPrime part for first order density matrix response

Implements dftfe::operatorDFTClass< memorySpace >.

◆ HX() [2/2]

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamDFTBaseOperator< memorySpace >::HX	(	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 )

overridevirtual

Computing Y = scalarHX*HX + scalarX*X + scalarY*Y for a given X and Y in full precision.

Parameters

src	X vector
scalarHX	scalar for HX
scalarY	scalar for Y
scalarX	scalar for X
dst	Y vector
onlyHPrimePartForFirstOrderDensityMatResponse	flag to compute only HPrime part for first order density matrix response

Implements dftfe::operatorDFTClass< memorySpace >.

◆ HXWithLowdinOrthonormalisedInput()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamDFTBaseOperator< 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 )

virtual

Computing Y = scalarHX*M^{1/2}HM^{1/2}X + scalarX*X + scalarY*Y for a given X and Y in full precision. Used for TD-DFT and Inverse DFT calc.

Parameters

src	X vector
scalarHX	scalar for HX
scalarY	scalar for Y
scalarX	scalar for X
dst	Y vector
onlyHPrimePartForFirstOrderDensityMatResponse	flag to compute only HPrime part for first order density matrix response

Implements dftfe::operatorDFTClass< memorySpace >.

◆ init()

template<dftfe::utils::MemorySpace memorySpace>

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

virtual

Implements dftfe::operatorDFTClass< memorySpace >.

◆ reinitkPointSpinIndex()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamDFTBaseOperator< memorySpace >::reinitkPointSpinIndex	(	const dftfe::uInt	kPointIndex,
		const dftfe::uInt	spinIndex )

virtual

sets the data member to appropriate kPoint and spin Index

Parameters

kPointIndex k-point Index to set

Implements dftfe::operatorDFTClass< memorySpace >.

◆ reinitNumberWavefunctions()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamDFTBaseOperator< memorySpace >::reinitNumberWavefunctions ( const dftfe::uInt numWfc )

virtual

Implements dftfe::operatorDFTClass< memorySpace >.

◆ resetExtPotHamFlag()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamDFTBaseOperator< memorySpace >::resetExtPotHamFlag ( )

◆ resetKohnShamOp()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamDFTBaseOperator< memorySpace >::resetKohnShamOp ( )

◆ setVEff()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamDFTBaseOperator< memorySpace >::setVEff	(	const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	vKS_quadValues,
		const dftfe::uInt	spinIndex )

Sets the V-eff potential.

Parameters

vKS_quadValues	the input V-KS values stored at the quadrature points
spinIndex	spin index

◆ setVEffExternalPotCorrToZero()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamDFTBaseOperator< memorySpace >::setVEffExternalPotCorrToZero ( )

Member Data Documentation

◆ computing_timer

template<dftfe::utils::MemorySpace memorySpace>

dealii::TimerOutput dftfe::KohnShamDFTBaseOperator< memorySpace >::computing_timer

protected

◆ d_basisOperationsPtr

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< dftfe::basis::FEBasisOperations<dataTypes::number, double, memorySpace> > dftfe::KohnShamDFTBaseOperator< memorySpace >::d_basisOperationsPtr

protected

◆ d_basisOperationsPtrHost

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< dftfe::basis::FEBasisOperations<dataTypes::number, double, dftfe::utils::MemorySpace::HOST> > dftfe::KohnShamDFTBaseOperator< memorySpace >::d_basisOperationsPtrHost

protected

◆ d_BeffxJxW

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_BeffxJxW

protected

◆ d_BeffyJxW

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_BeffyJxW

protected

◆ d_BeffzJxW

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_BeffzJxW

protected

◆ d_BLASWrapperPtr

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr<dftfe::linearAlgebra::BLASWrapper<memorySpace> > dftfe::KohnShamDFTBaseOperator< memorySpace >::d_BLASWrapperPtr

protected

◆ d_BLASWrapperPtrHost

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< dftfe::linearAlgebra::BLASWrapper<dftfe::utils::MemorySpace::HOST> > dftfe::KohnShamDFTBaseOperator< memorySpace >::d_BLASWrapperPtrHost

protected

◆ d_cellHamiltonianMatrix

template<dftfe::utils::MemorySpace memorySpace>

std::vector<dftfe::utils::MemoryStorage<dataTypes::number, memorySpace> > dftfe::KohnShamDFTBaseOperator< memorySpace >::d_cellHamiltonianMatrix

protected

◆ d_cellHamiltonianMatrixExtPot

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_cellHamiltonianMatrixExtPot

protected

◆ d_cellHamiltonianMatrixSinglePrec

template<dftfe::utils::MemorySpace memorySpace>

std::vector<dftfe::utils::MemoryStorage<dataTypes::numberFP32, memorySpace> > dftfe::KohnShamDFTBaseOperator< memorySpace >::d_cellHamiltonianMatrixSinglePrec

protected

◆ d_cellsBlockSizeHamiltonianConstruction

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::KohnShamDFTBaseOperator< memorySpace >::d_cellsBlockSizeHamiltonianConstruction

protected

◆ d_cellsBlockSizeHX

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::KohnShamDFTBaseOperator< memorySpace >::d_cellsBlockSizeHX

protected

◆ d_cellWaveFunctionMatrixDst

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<dataTypes::number, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_cellWaveFunctionMatrixDst

protected

◆ d_cellWaveFunctionMatrixDstSinglePrec

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<dataTypes::numberFP32, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_cellWaveFunctionMatrixDstSinglePrec

protected

◆ d_cellWaveFunctionMatrixSrc

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<dataTypes::number, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_cellWaveFunctionMatrixSrc

protected

◆ d_cellWaveFunctionMatrixSrcSinglePrec

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<dataTypes::numberFP32, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_cellWaveFunctionMatrixSrcSinglePrec

protected

◆ d_densityQuadratureID

template<dftfe::utils::MemorySpace memorySpace>

const dftfe::uInt dftfe::KohnShamDFTBaseOperator< memorySpace >::d_densityQuadratureID

protected

◆ d_derExcwithTauTimesinvJacKpointTimesJxW

template<dftfe::utils::MemorySpace memorySpace>

std::vector<dftfe::utils::MemoryStorage<double, memorySpace> > dftfe::KohnShamDFTBaseOperator< memorySpace >::d_derExcwithTauTimesinvJacKpointTimesJxW

protected

◆ d_dftParamsPtr

template<dftfe::utils::MemorySpace memorySpace>

dftParameters* dftfe::KohnShamDFTBaseOperator< memorySpace >::d_dftParamsPtr

protected

◆ d_dstNonLocalTemp

template<dftfe::utils::MemorySpace memorySpace>

dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_dstNonLocalTemp

protected

◆ d_dstNonLocalTempSinglePrec

template<dftfe::utils::MemorySpace memorySpace>

dftfe::linearAlgebra::MultiVector<dataTypes::numberFP32, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_dstNonLocalTempSinglePrec

protected

◆ d_excManagerPtr

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr<excManager<memorySpace> > dftfe::KohnShamDFTBaseOperator< memorySpace >::d_excManagerPtr

protected

◆ d_feOrderPlusOneQuadratureID

template<dftfe::utils::MemorySpace memorySpace>

const dftfe::uInt dftfe::KohnShamDFTBaseOperator< memorySpace >::d_feOrderPlusOneQuadratureID

protected

◆ d_halfKSquareTimesDerExcwithTauJxW

template<dftfe::utils::MemorySpace memorySpace>

std::vector<dftfe::utils::MemoryStorage<double, memorySpace> > dftfe::KohnShamDFTBaseOperator< memorySpace >::d_halfKSquareTimesDerExcwithTauJxW

protected

◆ d_HamiltonianIndex

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::KohnShamDFTBaseOperator< memorySpace >::d_HamiltonianIndex

protected

◆ d_hubbardClassPtr

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr<hubbard<dataTypes::number, memorySpace> > dftfe::KohnShamDFTBaseOperator< memorySpace >::d_hubbardClassPtr

protected

◆ d_invJacderExcWithSigmaTimesGradRhoJxW

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_invJacderExcWithSigmaTimesGradRhoJxW

protected

◆ d_invJacderExcWithSigmaTimesMagXTimesGradRhoJxW

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_invJacderExcWithSigmaTimesMagXTimesGradRhoJxW

protected

◆ d_invJacderExcWithSigmaTimesMagYTimesGradRhoJxW

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_invJacderExcWithSigmaTimesMagYTimesGradRhoJxW

protected

◆ d_invJacderExcWithSigmaTimesMagZTimesGradRhoJxW

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_invJacderExcWithSigmaTimesMagZTimesGradRhoJxW

protected

◆ d_invJacinvJacderExcWithTauJxW

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_invJacinvJacderExcWithTauJxW

protected

◆ d_invJacKPointTimesJxW

template<dftfe::utils::MemorySpace memorySpace>

std::vector<dftfe::utils::MemoryStorage<double, memorySpace> > dftfe::KohnShamDFTBaseOperator< memorySpace >::d_invJacKPointTimesJxW

protected

◆ d_isExternalPotCorrHamiltonianComputed

template<dftfe::utils::MemorySpace memorySpace>

bool dftfe::KohnShamDFTBaseOperator< memorySpace >::d_isExternalPotCorrHamiltonianComputed

protected

◆ d_kPointCoordinates

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_kPointCoordinates

protected

◆ d_kPointIndex

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::KohnShamDFTBaseOperator< memorySpace >::d_kPointIndex

protected

◆ d_kPointWeights

template<dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_kPointWeights

protected

◆ d_lpspQuadratureID

template<dftfe::utils::MemorySpace memorySpace>

const dftfe::uInt dftfe::KohnShamDFTBaseOperator< memorySpace >::d_lpspQuadratureID

protected

◆ d_mapNodeIdToProcId

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<dftfe::uInt, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_mapNodeIdToProcId

protected

◆ d_mpiCommDomain

template<dftfe::utils::MemorySpace memorySpace>

const MPI_Comm dftfe::KohnShamDFTBaseOperator< memorySpace >::d_mpiCommDomain

protected

◆ d_mpiCommParent

template<dftfe::utils::MemorySpace memorySpace>

const MPI_Comm dftfe::KohnShamDFTBaseOperator< memorySpace >::d_mpiCommParent

protected

◆ d_nOMPThreads

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::KohnShamDFTBaseOperator< memorySpace >::d_nOMPThreads

protected

◆ d_numVectorsInternal

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::KohnShamDFTBaseOperator< memorySpace >::d_numVectorsInternal

protected

◆ d_pseudopotentialClassPtr

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< dftfe::pseudopotentialBaseClass<dataTypes::number, memorySpace> > dftfe::KohnShamDFTBaseOperator< memorySpace >::d_pseudopotentialClassPtr

protected

◆ d_pseudopotentialNonLocalOperator

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< AtomicCenteredNonLocalOperator<dataTypes::number, memorySpace> > dftfe::KohnShamDFTBaseOperator< memorySpace >::d_pseudopotentialNonLocalOperator

protected

◆ d_pseudopotentialNonLocalOperatorSinglePrec

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< AtomicCenteredNonLocalOperator<dataTypes::numberFP32, memorySpace> > dftfe::KohnShamDFTBaseOperator< memorySpace >::d_pseudopotentialNonLocalOperatorSinglePrec

protected

◆ d_pseudopotentialNonLocalProjectorTimesVectorBlock

template<dftfe::utils::MemorySpace memorySpace>

dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_pseudopotentialNonLocalProjectorTimesVectorBlock

protected

◆ d_pseudopotentialNonLocalProjectorTimesVectorBlockSinglePrec

template<dftfe::utils::MemorySpace memorySpace>

dftfe::linearAlgebra::MultiVector<dataTypes::numberFP32, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_pseudopotentialNonLocalProjectorTimesVectorBlockSinglePrec

protected

◆ d_spinIndex

template<dftfe::utils::MemorySpace memorySpace>

dftfe::uInt dftfe::KohnShamDFTBaseOperator< memorySpace >::d_spinIndex

protected

◆ d_srcNonLocalTemp

template<dftfe::utils::MemorySpace memorySpace>

dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_srcNonLocalTemp

protected

◆ d_srcNonLocalTempSinglePrec

template<dftfe::utils::MemorySpace memorySpace>

dftfe::linearAlgebra::MultiVector<dataTypes::numberFP32, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_srcNonLocalTempSinglePrec

protected

◆ d_tempBlockVectorOverlapInvX

template<dftfe::utils::MemorySpace memorySpace>

dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_tempBlockVectorOverlapInvX

protected

◆ d_tempBlockVectorOverlapInvXSinglePrec

template<dftfe::utils::MemorySpace memorySpace>

dftfe::linearAlgebra::MultiVector<dataTypes::numberFP32, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_tempBlockVectorOverlapInvXSinglePrec

protected

◆ d_useHubbard

template<dftfe::utils::MemorySpace memorySpace>

bool dftfe::KohnShamDFTBaseOperator< memorySpace >::d_useHubbard

protected

◆ d_VeffExtPotJxW

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_VeffExtPotJxW

protected

◆ d_VeffJxW

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::d_VeffJxW

protected

◆ inverseMassVectorScaledConstraintsNoneDataInfoPtr

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr<dftUtils::constraintMatrixInfo<memorySpace> > dftfe::KohnShamDFTBaseOperator< memorySpace >::inverseMassVectorScaledConstraintsNoneDataInfoPtr

protected

◆ inverseSqrtMassVectorScaledConstraintsNoneDataInfoPtr

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr<dftUtils::constraintMatrixInfo<memorySpace> > dftfe::KohnShamDFTBaseOperator< memorySpace >::inverseSqrtMassVectorScaledConstraintsNoneDataInfoPtr

protected

◆ n_mpi_processes

template<dftfe::utils::MemorySpace memorySpace>

const dftfe::uInt dftfe::KohnShamDFTBaseOperator< memorySpace >::n_mpi_processes

protected

◆ pcout

template<dftfe::utils::MemorySpace memorySpace>

dealii::ConditionalOStream dftfe::KohnShamDFTBaseOperator< memorySpace >::pcout

protected

◆ tempHamMatrixBXBlockNonCollin

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::tempHamMatrixBXBlockNonCollin

protected

◆ tempHamMatrixBYBlockNonCollin

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::tempHamMatrixBYBlockNonCollin

protected

◆ tempHamMatrixBZBlockNonCollin

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::tempHamMatrixBZBlockNonCollin

protected

◆ tempHamMatrixImagBlock

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::tempHamMatrixImagBlock

protected

◆ tempHamMatrixRealBlock

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<double, memorySpace> dftfe::KohnShamDFTBaseOperator< memorySpace >::tempHamMatrixRealBlock

protected

◆ this_mpi_process

template<dftfe::utils::MemorySpace memorySpace>

const dftfe::uInt dftfe::KohnShamDFTBaseOperator< memorySpace >::this_mpi_process

protected

The documentation for this class was generated from the following file:

workspace/include/KohnShamDFTBaseOperator.h

Public Member Functions

Protected Attributes

Constructor & Destructor Documentation

◆ KohnShamDFTBaseOperator()

Member Function Documentation

◆ computeCellHamiltonianMatrix()

◆ computeCellHamiltonianMatrixExtPotContribution()

◆ computeVEff()

◆ computeVEffExternalPotCorr()

◆ computeVEffPrime()

◆ getInverseSqrtMassVector()

◆ getMPICommunicatorDomain()

◆ getOverloadedConstraintMatrix()

◆ getOverloadedConstraintMatrixHost()

◆ getScratchFEMultivector()

◆ getScratchFEMultivectorSinglePrec()

◆ getSqrtMassVector()

◆ HX() [1/2]

◆ HX() [2/2]

◆ HXWithLowdinOrthonormalisedInput()

◆ init()

◆ reinitkPointSpinIndex()

◆ reinitNumberWavefunctions()

◆ resetExtPotHamFlag()

◆ resetKohnShamOp()

◆ setVEff()

◆ setVEffExternalPotCorrToZero()

Member Data Documentation

◆ computing_timer

◆ d_basisOperationsPtr

◆ d_basisOperationsPtrHost

◆ d_BeffxJxW

◆ d_BeffyJxW

◆ d_BeffzJxW

◆ d_BLASWrapperPtr

◆ d_BLASWrapperPtrHost

◆ d_cellHamiltonianMatrix

◆ d_cellHamiltonianMatrixExtPot

◆ d_cellHamiltonianMatrixSinglePrec

◆ d_cellsBlockSizeHamiltonianConstruction

◆ d_cellsBlockSizeHX

◆ d_cellWaveFunctionMatrixDst

◆ d_cellWaveFunctionMatrixDstSinglePrec

◆ d_cellWaveFunctionMatrixSrc

◆ d_cellWaveFunctionMatrixSrcSinglePrec

◆ d_densityQuadratureID

◆ d_derExcwithTauTimesinvJacKpointTimesJxW

◆ d_dftParamsPtr

◆ d_dstNonLocalTemp

◆ d_dstNonLocalTempSinglePrec

◆ d_excManagerPtr

◆ d_feOrderPlusOneQuadratureID

◆ d_halfKSquareTimesDerExcwithTauJxW

◆ d_HamiltonianIndex

◆ d_hubbardClassPtr

◆ d_invJacderExcWithSigmaTimesGradRhoJxW

◆ d_invJacderExcWithSigmaTimesMagXTimesGradRhoJxW

◆ d_invJacderExcWithSigmaTimesMagYTimesGradRhoJxW

◆ d_invJacderExcWithSigmaTimesMagZTimesGradRhoJxW

◆ d_invJacinvJacderExcWithTauJxW

◆ d_invJacKPointTimesJxW

◆ d_isExternalPotCorrHamiltonianComputed

◆ d_kPointCoordinates

◆ d_kPointIndex

◆ d_kPointWeights

◆ d_lpspQuadratureID

◆ d_mapNodeIdToProcId

◆ d_mpiCommDomain

◆ d_mpiCommParent

◆ d_nOMPThreads

◆ d_numVectorsInternal

◆ d_pseudopotentialClassPtr

◆ d_pseudopotentialNonLocalOperator

◆ d_pseudopotentialNonLocalOperatorSinglePrec

◆ d_pseudopotentialNonLocalProjectorTimesVectorBlock

◆ d_pseudopotentialNonLocalProjectorTimesVectorBlockSinglePrec

◆ d_spinIndex

◆ d_srcNonLocalTemp

◆ d_srcNonLocalTempSinglePrec

◆ d_tempBlockVectorOverlapInvX