dftfe::KohnShamHamiltonianOperator< memorySpace > Class Template Reference

#include <KohnShamHamiltonianOperator.h>

Inheritance diagram for dftfe::KohnShamHamiltonianOperator< memorySpace >:

Public Member Functions
	KohnShamHamiltonianOperator (std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > > BLASWrapperPtr, 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::oncvClass< dataTypes::number, memorySpace > > oncvClassPtr, std::shared_ptr< excManager< memorySpace > > excManagerPtr, dftParameters *dftParamsPtr, const unsigned int densityQuadratureID, const unsigned int lpspQuadratureID, const unsigned int 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 unsigned int numVectors, const unsigned int index)
dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &	getScratchFEMultivectorSinglePrec (const unsigned int numVectors, const unsigned int index)
void	computeVEff (std::shared_ptr< AuxDensityMatrix< memorySpace > > auxDensityXCRepresentationPtr, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &phiValues, const unsigned int 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 unsigned int 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 unsigned int spinIndex)
void	reinitkPointSpinIndex (const unsigned int kPointIndex, const unsigned int spinIndex)
	sets the data member to appropriate kPoint and spin Index
void	reinitNumberWavefunctions (const unsigned int 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)
	Computing Y = scalarHX*HX + scalarX*X + 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 = 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.
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)
	Computing Y = scalarOX*OX + scalarX*X + scalarY*Y for a given X and Y in full precision.
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)
	Computing Y = scalarOinvX*O^{-1}X + scalarX*X + scalarY*Y for a given X and Y in full precision.
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)
	Computing Y = scalarOinvX*O^{-1}X + scalarX*X + scalarY*Y for a given X and Y in Reduced precision.
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, const bool skip1, const bool skip2, const bool skip3)
	Computing Y = scalarHX*HM^{-1}X + scalarX*X + scalarY*Y for a given X and Y in reduced precision.
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)
	Computing Y = scalarHX*M^{-1}HX + scalarX*X + scalarY*Y for a given X and Y in full precision.
void	setVEffExternalPotCorrToZero ()
Public Member Functions inherited from dftfe::operatorDFTClass< memorySpace >
virtual	~operatorDFTClass ()
	Destructor.

Private Attributes
std::shared_ptr< AtomicCenteredNonLocalOperator< dataTypes::number, memorySpace > >	d_ONCVnonLocalOperator
std::shared_ptr< AtomicCenteredNonLocalOperator< dataTypes::numberFP32, memorySpace > >	d_ONCVnonLocalOperatorSinglePrec
std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > >	d_BLASWrapperPtr
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::oncvClass< dataTypes::number, memorySpace > >	d_oncvClassPtr
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_ONCVNonLocalProjectorTimesVectorBlock
dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace >	d_ONCVNonLocalProjectorTimesVectorBlockSinglePrec
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_VeffExtPotJxW
dftfe::utils::MemoryStorage< double, memorySpace >	d_invJacderExcWithSigmaTimesGradRhoJxW
std::vector< dftfe::utils::MemoryStorage< double, memorySpace > >	d_invJacKPointTimesJxW
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
const unsigned int	d_densityQuadratureID
const unsigned int	d_lpspQuadratureID
const unsigned int	d_feOrderPlusOneQuadratureID
unsigned int	d_kPointIndex
unsigned int	d_spinIndex
unsigned int	d_HamiltonianIndex
bool	d_isExternalPotCorrHamiltonianComputed
const MPI_Comm	d_mpiCommParent
const MPI_Comm	d_mpiCommDomain
const unsigned int	n_mpi_processes
const unsigned int	this_mpi_process
unsigned int	d_cellsBlockSizeHamiltonianConstruction
unsigned int	d_cellsBlockSizeHX
unsigned int	d_numVectorsInternal
unsigned int	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::global_size_type, memorySpace >	d_mapNodeIdToProcId

Constructor & Destructor Documentation

KohnShamHamiltonianOperator()

template<dftfe::utils::MemorySpace memorySpace>

dftfe::KohnShamHamiltonianOperator< memorySpace >::KohnShamHamiltonianOperator	(	std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > >	BLASWrapperPtr,
		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::oncvClass< dataTypes::number, memorySpace > >	oncvClassPtr,
		std::shared_ptr< excManager< memorySpace > >	excManagerPtr,
		dftParameters *	dftParamsPtr,
		const unsigned int	densityQuadratureID,
		const unsigned int	lpspQuadratureID,
		const unsigned int	feOrderPlusOneQuadratureID,
		const MPI_Comm &	mpi_comm_parent,
		const MPI_Comm &	mpi_comm_domain )

Member Function Documentation

computeCellHamiltonianMatrix()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamHamiltonianOperator< memorySpace >::computeCellHamiltonianMatrix

(

const bool

onlyHPrimePartForFirstOrderDensityMatResponse = false

)

computeCellHamiltonianMatrixExtPotContribution()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamHamiltonianOperator< memorySpace >::computeCellHamiltonianMatrixExtPotContribution

(

)

computeVEff()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamHamiltonianOperator< memorySpace >::computeVEff	(	std::shared_ptr< AuxDensityMatrix< memorySpace > >	auxDensityXCRepresentationPtr,
		const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &	phiValues,
		const unsigned int	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::KohnShamHamiltonianOperator< memorySpace >::computeVEffExternalPotCorr

(

const std::map< dealii::CellId, std::vector< double > > &

externalPotCorrValues

)

computeVEffPrime()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamHamiltonianOperator< 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 unsigned int	spinIndex )

getInverseSqrtMassVector()

template<dftfe::utils::MemorySpace memorySpace>

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

virtual

Implements dftfe::operatorDFTClass< memorySpace >.

getMPICommunicatorDomain()

template<dftfe::utils::MemorySpace memorySpace>

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

virtual

Implements dftfe::operatorDFTClass< memorySpace >.

getOverloadedConstraintMatrix()

template<dftfe::utils::MemorySpace memorySpace>

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

inlinevirtual

Implements dftfe::operatorDFTClass< memorySpace >.

getOverloadedConstraintMatrixHost()

template<dftfe::utils::MemorySpace memorySpace>

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

virtual

Implements dftfe::operatorDFTClass< memorySpace >.

getScratchFEMultivector()

template<dftfe::utils::MemorySpace memorySpace>

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

virtual

Implements dftfe::operatorDFTClass< memorySpace >.

getScratchFEMultivectorSinglePrec()

template<dftfe::utils::MemorySpace memorySpace>

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

virtual

Implements dftfe::operatorDFTClass< memorySpace >.

getSqrtMassVector()

template<dftfe::utils::MemorySpace memorySpace>

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

virtual

Implements dftfe::operatorDFTClass< memorySpace >.

HX()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamHamiltonianOperator< 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 )

virtual

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 >.

HXCheby() [1/2]

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamHamiltonianOperator< 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 )

virtual

Computing Y = scalarHX*M^{-1}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
skip1	flag to skip extraction
skip2	flag to skip nonLoal All Reduce
skip3	flag to skip local HX and Assembly

Implements dftfe::operatorDFTClass< memorySpace >.

HXCheby() [2/2]

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamHamiltonianOperator< 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, const bool skip1, const bool skip2, const bool skip3 )

virtual

Computing Y = scalarHX*HM^{-1}X + scalarX*X + scalarY*Y for a given X and Y in reduced 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
skip1	flag to skip extraction
skip2	flag to skip nonLoal All Reduce
skip3	flag to skip local HX and Assembly

Implements dftfe::operatorDFTClass< memorySpace >.

HXWithLowdinOrthonormalisedInput()

template<dftfe::utils::MemorySpace memorySpace>

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

virtual

Implements dftfe::operatorDFTClass< memorySpace >.

overlapInverseMatrixTimesX() [1/2]

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamHamiltonianOperator< 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 )

virtual

Computing Y = scalarOinvX*O^{-1}X + scalarX*X + scalarY*Y for a given X and Y in full precision.

Parameters

src	X vector
scalarOinvX	scalar for O^{-1}X
scalarY	scalar for Y
scalarX	scalar for X
dst	Y vector

Implements dftfe::operatorDFTClass< memorySpace >.

overlapInverseMatrixTimesX() [2/2]

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamHamiltonianOperator< 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 )

virtual

Computing Y = scalarOinvX*O^{-1}X + scalarX*X + scalarY*Y for a given X and Y in Reduced precision.

Parameters

src	X vector
scalarOinvX	scalar for O^{-1}X
scalarY	scalar for Y
scalarX	scalar for X
dst	Y vector

Implements dftfe::operatorDFTClass< memorySpace >.

overlapMatrixTimesX()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamHamiltonianOperator< 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 )

virtual

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

Parameters

src	X vector
scalarHX	scalar for OX
scalarY	scalar for Y
scalarX	scalar for X
dst	Y vector
useApproximateMatrixEntries	flag to use approximate overlap matrix

Implements dftfe::operatorDFTClass< memorySpace >.

reinitkPointSpinIndex()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamHamiltonianOperator< memorySpace >::reinitkPointSpinIndex ( const unsigned int kPointIndex, const unsigned int 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::KohnShamHamiltonianOperator< memorySpace >::reinitNumberWavefunctions ( const unsigned int numWfc )

virtual

Implements dftfe::operatorDFTClass< memorySpace >.

resetExtPotHamFlag()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamHamiltonianOperator< memorySpace >::resetExtPotHamFlag

(

)

resetKohnShamOp()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamHamiltonianOperator< memorySpace >::resetKohnShamOp

(

)

setVEff()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::KohnShamHamiltonianOperator< memorySpace >::setVEff	(	const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &	vKS_quadValues,
		const unsigned int	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::KohnShamHamiltonianOperator< memorySpace >::setVEffExternalPotCorrToZero

(

)

Member Data Documentation

computing_timer

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_basisOperationsPtr

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_basisOperationsPtrHost

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_BLASWrapperPtr

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_cellHamiltonianMatrix

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_cellHamiltonianMatrixExtPot

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_cellHamiltonianMatrixSinglePrec

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_cellsBlockSizeHamiltonianConstruction

template<dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::KohnShamHamiltonianOperator< memorySpace >::d_cellsBlockSizeHamiltonianConstruction

private

d_cellsBlockSizeHX

template<dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::KohnShamHamiltonianOperator< memorySpace >::d_cellsBlockSizeHX

private

d_cellWaveFunctionMatrixDst

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_cellWaveFunctionMatrixDstSinglePrec

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_cellWaveFunctionMatrixSrc

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_cellWaveFunctionMatrixSrcSinglePrec

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_densityQuadratureID

template<dftfe::utils::MemorySpace memorySpace>

const unsigned int dftfe::KohnShamHamiltonianOperator< memorySpace >::d_densityQuadratureID

private

d_dftParamsPtr

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_dstNonLocalTemp

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_dstNonLocalTempSinglePrec

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_excManagerPtr

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_feOrderPlusOneQuadratureID

template<dftfe::utils::MemorySpace memorySpace>

const unsigned int dftfe::KohnShamHamiltonianOperator< memorySpace >::d_feOrderPlusOneQuadratureID

private

d_HamiltonianIndex

template<dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::KohnShamHamiltonianOperator< memorySpace >::d_HamiltonianIndex

private

d_hubbardClassPtr

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_invJacderExcWithSigmaTimesGradRhoJxW

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_invJacKPointTimesJxW

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_isExternalPotCorrHamiltonianComputed

template<dftfe::utils::MemorySpace memorySpace>

bool dftfe::KohnShamHamiltonianOperator< memorySpace >::d_isExternalPotCorrHamiltonianComputed

private

d_kPointCoordinates

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_kPointIndex

template<dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::KohnShamHamiltonianOperator< memorySpace >::d_kPointIndex

private

d_kPointWeights

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_lpspQuadratureID

template<dftfe::utils::MemorySpace memorySpace>

const unsigned int dftfe::KohnShamHamiltonianOperator< memorySpace >::d_lpspQuadratureID

private

d_mapNodeIdToProcId

template<dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<dftfe::global_size_type, memorySpace> dftfe::KohnShamHamiltonianOperator< memorySpace >::d_mapNodeIdToProcId

private

d_mpiCommDomain

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_mpiCommParent

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_nOMPThreads

template<dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::KohnShamHamiltonianOperator< memorySpace >::d_nOMPThreads

private

d_numVectorsInternal

template<dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::KohnShamHamiltonianOperator< memorySpace >::d_numVectorsInternal

private

d_oncvClassPtr

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr<dftfe::oncvClass<dataTypes::number, memorySpace> > dftfe::KohnShamHamiltonianOperator< memorySpace >::d_oncvClassPtr

private

d_ONCVnonLocalOperator

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< AtomicCenteredNonLocalOperator<dataTypes::number, memorySpace> > dftfe::KohnShamHamiltonianOperator< memorySpace >::d_ONCVnonLocalOperator

private

d_ONCVnonLocalOperatorSinglePrec

template<dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< AtomicCenteredNonLocalOperator<dataTypes::numberFP32, memorySpace> > dftfe::KohnShamHamiltonianOperator< memorySpace >::d_ONCVnonLocalOperatorSinglePrec

private

d_ONCVNonLocalProjectorTimesVectorBlock

template<dftfe::utils::MemorySpace memorySpace>

dftfe::linearAlgebra::MultiVector<dataTypes::number, memorySpace> dftfe::KohnShamHamiltonianOperator< memorySpace >::d_ONCVNonLocalProjectorTimesVectorBlock

private

d_ONCVNonLocalProjectorTimesVectorBlockSinglePrec

template<dftfe::utils::MemorySpace memorySpace>

dftfe::linearAlgebra::MultiVector<dataTypes::numberFP32, memorySpace> dftfe::KohnShamHamiltonianOperator< memorySpace >::d_ONCVNonLocalProjectorTimesVectorBlockSinglePrec

private

d_spinIndex

template<dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::KohnShamHamiltonianOperator< memorySpace >::d_spinIndex

private

d_srcNonLocalTemp

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_srcNonLocalTempSinglePrec

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_tempBlockVectorOverlapInvX

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_tempBlockVectorOverlapInvXSinglePrec

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_useHubbard

template<dftfe::utils::MemorySpace memorySpace>

bool dftfe::KohnShamHamiltonianOperator< memorySpace >::d_useHubbard

private

d_VeffExtPotJxW

template<dftfe::utils::MemorySpace memorySpace>

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

private

d_VeffJxW

template<dftfe::utils::MemorySpace memorySpace>

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

private

inverseMassVectorScaledConstraintsNoneDataInfoPtr

template<dftfe::utils::MemorySpace memorySpace>

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

private

inverseSqrtMassVectorScaledConstraintsNoneDataInfoPtr

template<dftfe::utils::MemorySpace memorySpace>

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

private

n_mpi_processes

template<dftfe::utils::MemorySpace memorySpace>

const unsigned int dftfe::KohnShamHamiltonianOperator< memorySpace >::n_mpi_processes

private

pcout

template<dftfe::utils::MemorySpace memorySpace>

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

private

tempHamMatrixImagBlock

template<dftfe::utils::MemorySpace memorySpace>

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

private

tempHamMatrixRealBlock

template<dftfe::utils::MemorySpace memorySpace>

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

private

this_mpi_process

template<dftfe::utils::MemorySpace memorySpace>

const unsigned int dftfe::KohnShamHamiltonianOperator< memorySpace >::this_mpi_process

private

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

• workspace/include/KohnShamHamiltonianOperator.h