#include <ExchangeCorrelationFE.h>

Inheritance diagram for dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >:

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Collaboration diagram for dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >:

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Public Types
using	ValueType = linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff >

using	RealType = linearAlgebra::blasLapack::real_type< ValueType >

using	Storage = utils::MemoryStorage< ValueType, memorySpace >

Public Member Functions
	ExchangeCorrelationFE (const std::string xcType, RDM1< ValueType, memorySpace > &rdm1, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const size_type cellBlockSize)

	ExchangeCorrelationFE (const std::string xcType, RDM1< ValueType, memorySpace > &rdm1, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const size_type cellBlockSize, std::shared_ptr< const atoms::AtomSphericalDataContainer > atomSphericalDataContainerPSP, const std::vector< std::string > &atomSymbolVec, const std::vector< utils::Point > &atomCoordinates)

	~ExchangeCorrelationFE ()

void	reinitBasis (RDM1< ValueType, memorySpace > &rdm1)

void	reinitField (RDM1< ValueType, memorySpace > &rdm1)

void	getLocal (Storage &cellWiseStorage) const override

void	evalEnergy (RDM1< ValueType, memorySpace > &rdm1, const utils::mpi::MPIComm &comm)

RealType	getEnergy () const override

const quadrature::QuadratureValuesContainer< ValueType, memorySpace > &	getFunctionalDerivative () const

void	applyNonLocal (linearAlgebra::MultiVector< ValueTypeBasisCoeff, memorySpace > &X, linearAlgebra::MultiVector< ValueTypeBasisCoeff, memorySpace > &Y, bool updateGhostX, bool updateGhostY) const override

bool	hasLocalComponent () const override

bool	hasNonLocalComponent () const override

std::shared_ptr< const basis::FEBasisOperations< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > >	getHamiltonianFEBasisOperations () const

std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >	getLinAlgOpContext () const

ExcFamilyType	getExcFamilyType () const

Public Member Functions inherited from dftefe::ksdft::Hamiltonian< ValueTypeBasisData, memorySpace >
virtual	~Hamiltonian ()=default

virtual void	getLocal (utils::MemoryStorage< ValueTypeBasisData, memorySpace > &cellWiseStorage) const=0

virtual void	applyNonLocal (linearAlgebra::MultiVector< ValueTypeBasisData, memorySpace > &X, linearAlgebra::MultiVector< ValueTypeBasisData, memorySpace > &Y, bool updateGhostX, bool updateGhostY) const=0

virtual bool	hasLocalComponent () const=0

virtual bool	hasNonLocalComponent () const=0

Public Member Functions inherited from dftefe::ksdft::Energy< linearAlgebra::blasLapack::real_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff > > >
virtual	~Energy ()=default

virtual linearAlgebra::blasLapack::real_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff > >	getEnergy () const=0

Private Attributes
std::shared_ptr< quadrature::QuadratureValuesContainer< RealType, memorySpace > >	d_xcPotentialQuadMemspace

std::shared_ptr< quadrature::QuadratureValuesContainer< RealType, memorySpace > >	d_derExcWithSigmaTimesGradRhoQuadMemspace

std::shared_ptr< const basis::FEBasisDofHandler< ValueTypeBasisCoeff, memorySpace, dim > >	d_feBasisDofHandler

std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	d_feBasisDataStorage

std::shared_ptr< const basis::FEBasisOperations< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > >	d_feBasisOp

RealType	d_energy

const size_type	d_cellBlockSize

std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >	d_linAlgOpContext

ExcManager< memorySpace >	d_excManager

Storage	d_sigmaGradRhoCellStorage

std::shared_ptr< quadrature::QuadratureValuesContainer< RealType, memorySpaceHost > >	d_coreCorrectionUPF

std::shared_ptr< quadrature::QuadratureValuesContainer< RealType, memorySpaceHost > >	d_coreCorrectionGradUPF

Member Typedef Documentation

◆ RealType

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

using dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::RealType = linearAlgebra::blasLapack::real_type<ValueType>

◆ Storage

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

using dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::Storage = utils::MemoryStorage<ValueType, memorySpace>

◆ ValueType

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

using dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::ValueType = linearAlgebra::blasLapack::scalar_type<ValueTypeBasisData, ValueTypeBasisCoeff>

Constructor & Destructor Documentation

◆ ExchangeCorrelationFE() [1/2]

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::ExchangeCorrelationFE	(	const std::string	xcType,
		RDM1< ValueType, memorySpace > &	rdm1,
		std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >	linAlgOpContext,
		const size_type	cellBlockSize
	)

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◆ ExchangeCorrelationFE() [2/2]

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::ExchangeCorrelationFE	(	const std::string	xcType,
		RDM1< ValueType, memorySpace > &	rdm1,
		std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >	linAlgOpContext,
		const size_type	cellBlockSize,
		std::shared_ptr< const atoms::AtomSphericalDataContainer >	atomSphericalDataContainerPSP,
		const std::vector< std::string > &	atomSymbolVec,
		const std::vector< utils::Point > &	atomCoordinates
	)

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◆ ~ExchangeCorrelationFE()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::~ExchangeCorrelationFE

Member Function Documentation

◆ applyNonLocal()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

void dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::applyNonLocal	(	linearAlgebra::MultiVector< ValueTypeBasisCoeff, memorySpace > &	X,
		linearAlgebra::MultiVector< ValueTypeBasisCoeff, memorySpace > &	Y,
		bool	updateGhostX,
		bool	updateGhostY
	)		const

override

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◆ evalEnergy()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

void dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::evalEnergy	(	RDM1< ValueType, memorySpace > &	rdm1,
		const utils::mpi::MPIComm &	comm
	)

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◆ getEnergy()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::RealType dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::getEnergy

overridevirtual

Implements dftefe::ksdft::Energy< linearAlgebra::blasLapack::real_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff > > >.

◆ getExcFamilyType()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

ExcFamilyType dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::getExcFamilyType

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◆ getFunctionalDerivative()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

const quadrature::QuadratureValuesContainer< typename ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::ValueType, memorySpace > & dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::getFunctionalDerivative

◆ getHamiltonianFEBasisOperations()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr< const basis::FEBasisOperations< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > > dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::getHamiltonianFEBasisOperations

◆ getLinAlgOpContext()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::getLinAlgOpContext

◆ getLocal()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

void dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::getLocal ( Storage & cellWiseStorage ) const

override

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◆ hasLocalComponent()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

bool dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::hasLocalComponent

overridevirtual

Implements dftefe::ksdft::Hamiltonian< ValueTypeBasisData, memorySpace >.

◆ hasNonLocalComponent()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

bool dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::hasNonLocalComponent

overridevirtual

Implements dftefe::ksdft::Hamiltonian< ValueTypeBasisData, memorySpace >.

◆ reinitBasis()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

void dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::reinitBasis ( RDM1< ValueType, memorySpace > & rdm1 )

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◆ reinitField()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

void dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::reinitField ( RDM1< ValueType, memorySpace > & rdm1 )

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Member Data Documentation

◆ d_cellBlockSize

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

const size_type dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_cellBlockSize

private

◆ d_coreCorrectionGradUPF

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr< quadrature::QuadratureValuesContainer<RealType, memorySpaceHost> > dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_coreCorrectionGradUPF

private

◆ d_coreCorrectionUPF

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr< quadrature::QuadratureValuesContainer<RealType, memorySpaceHost> > dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_coreCorrectionUPF

private

◆ d_derExcWithSigmaTimesGradRhoQuadMemspace

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr< quadrature::QuadratureValuesContainer<RealType, memorySpace> > dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_derExcWithSigmaTimesGradRhoQuadMemspace

private

◆ d_energy

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

RealType dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_energy

private

◆ d_excManager

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

ExcManager<memorySpace> dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_excManager

private

◆ d_feBasisDataStorage

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr< const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpace> > dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_feBasisDataStorage

private

◆ d_feBasisDofHandler

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr< const basis::FEBasisDofHandler<ValueTypeBasisCoeff, memorySpace, dim> > dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_feBasisDofHandler

private

◆ d_feBasisOp

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr<const basis::FEBasisOperations<ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim> > dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_feBasisOp

private

◆ d_linAlgOpContext

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace> > dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_linAlgOpContext

private

◆ d_sigmaGradRhoCellStorage

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

Storage dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_sigmaGradRhoCellStorage

mutableprivate

◆ d_xcPotentialQuadMemspace

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr< quadrature::QuadratureValuesContainer<RealType, memorySpace> > dftefe::ksdft::ExchangeCorrelationFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim >::d_xcPotentialQuadMemspace

private

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

src/ksdft/ExchangeCorrelationFE.h
src/ksdft/ExchangeCorrelationFE.t.cpp

Public Types

Public Member Functions

Private Attributes

Member Typedef Documentation

◆ RealType

◆ Storage

◆ ValueType

Constructor & Destructor Documentation

◆ ExchangeCorrelationFE() [1/2]

◆ ExchangeCorrelationFE() [2/2]

◆ ~ExchangeCorrelationFE()

Member Function Documentation

◆ applyNonLocal()

◆ evalEnergy()

◆ getEnergy()

◆ getExcFamilyType()

◆ getFunctionalDerivative()

◆ getHamiltonianFEBasisOperations()

◆ getLinAlgOpContext()

◆ getLocal()

◆ hasLocalComponent()

◆ hasNonLocalComponent()

◆ reinitBasis()

◆ reinitField()

Member Data Documentation

◆ d_cellBlockSize

◆ d_coreCorrectionGradUPF

◆ d_coreCorrectionUPF

◆ d_derExcWithSigmaTimesGradRhoQuadMemspace

◆ d_energy

◆ d_excManager

◆ d_feBasisDataStorage

◆ d_feBasisDofHandler

◆ d_feBasisOp

◆ d_linAlgOpContext

◆ d_sigmaGradRhoCellStorage

◆ d_xcPotentialQuadMemspace