dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim > Class Template Reference

#include <ElectrostaticONCVNonLocFE.h>

Inheritance diagram for dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >:

Collaboration diagram for dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >:

Public Types
using	ValueType = typename ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim >::ValueType
using	Storage = typename ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim >::Storage
using	RealType = typename ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim >::RealType
Public Types inherited from dftefe::ksdft::ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim >
using	ValueType = linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff >
using	Storage = utils::MemoryStorage< linearAlgebra::blasLapack::scalar_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeWaveFnBasis >, ValueTypeBasisCoeff >, memorySpace >
using	RealType = linearAlgebra::blasLapack::real_type< ValueType >

Public Member Functions
	ElectrostaticONCVNonLocFE (const std::vector< utils::Point > &atomCoordinates, const std::vector< double > &atomCharges, const std::vector< std::string > &atomSymbolVec, const std::shared_ptr< atoms::AtomSphericalDataContainer > atomSphericalDataContainerPSP, const std::vector< double > &smearedChargeRadius, const quadrature::QuadratureValuesContainer< RealType, memorySpace > &electronChargeDensity, std::shared_ptr< const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > > feBMTotalCharge, std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFnCoeff, ValueTypeWaveFnBasis, memorySpace, dim > > feBMWaveFn, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDTotalChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDNuclearChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDElectronicChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasis, memorySpace > > feBDHamiltonian, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasis, memorySpace > > feBDAtomCenterNonLocalOperator, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const size_type maxCellBlock, const size_type maxWaveFnBlock, const bool useDealiiMatrixFreePoissonSolve=true)
	Constructor. More...
	ElectrostaticONCVNonLocFE (const std::vector< utils::Point > &atomCoordinates, const std::vector< double > &atomCharges, const std::vector< std::string > &atomSymbolVec, const std::shared_ptr< atoms::AtomSphericalDataContainer > atomSphericalDataContainerPSP, const std::vector< double > &smearedChargeRadius, const utils::ScalarSpatialFunctionReal &atomicTotalElectroPotentialFunction, const utils::ScalarSpatialFunctionReal &atomicElectronicChargeDensityFunction, std::shared_ptr< const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > > feBMTotalCharge, std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFnCoeff, ValueTypeWaveFnBasis, memorySpace, dim > > feBMWaveFn, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDTotalChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDNuclearChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDElectronicChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasis, memorySpace > > feBDHamiltonian, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasis, memorySpace > > feBDAtomCenterNonLocalOperator, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const size_type maxCellBlock, const size_type maxWaveFnBlock, const bool useDealiiMatrixFreePoissonSolve=true)
	~ElectrostaticONCVNonLocFE ()=default
void	reinitBasis (const std::vector< utils::Point > &atomCoordinates, std::shared_ptr< const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > > feBMTotalCharge, std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFnCoeff, ValueTypeWaveFnBasis, memorySpace, dim > > feBMWaveFn, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDTotalChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDNuclearChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDElectronicChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasis, memorySpace > > feBDHamiltonian, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasis, memorySpace > > feBDAtomCenterNonLocalOperator)
void	reinitBasis (const std::vector< utils::Point > &atomCoordinates, const utils::ScalarSpatialFunctionReal &atomicTotalElectroPotentialFunction, const utils::ScalarSpatialFunctionReal &atomicElectronicChargeDensityFunction, std::shared_ptr< const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > > feBMTotalCharge, std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFnCoeff, ValueTypeWaveFnBasis, memorySpace, dim > > feBMWaveFn, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDTotalChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDNuclearChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDElectronicChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasis, memorySpace > > feBDHamiltonian, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasis, memorySpace > > feBDAtomCenterNonLocalOperator)
void	reinitField (const quadrature::QuadratureValuesContainer< RealType, memorySpace > &electronChargeDensity)
void	getLocal (Storage &cellWiseStorage) const override
void	applyNonLocal (linearAlgebra::MultiVector< ValueTypeWaveFnCoeff, memorySpace > &X, linearAlgebra::MultiVector< ValueTypeWaveFnCoeff, memorySpace > &Y, bool updateGhostX, bool updateGhostY) const override
bool	hasLocalComponent () const override
bool	hasNonLocalComponent () const override
void	evalEnergy (const std::vector< RealType > &occupation, linearAlgebra::MultiVector< ValueTypeWaveFnCoeff, memorySpace > &X)
RealType	getEnergy () const override
const quadrature::QuadratureValuesContainer< ValueType, memorySpace > &	getFunctionalDerivative () const override
std::shared_ptr< const basis::AtomCenterNonLocalOpContextFE< ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim > >	getAtomCenterNonLocalOpContextFE () const
Public Member Functions inherited from dftefe::ksdft::ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim >
virtual	~ElectrostaticFE ()=default
virtual void	getLocal (Storage &cellWiseStorage) const=0
virtual RealType	getEnergy () const=0
virtual const quadrature::QuadratureValuesContainer< ValueType, memorySpace > &	getFunctionalDerivative () const=0
virtual void	applyNonLocal (linearAlgebra::MultiVector< ValueType, memorySpace > &X, linearAlgebra::MultiVector< ValueType, 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::Hamiltonian< ValueTypeOperator, memorySpace >
virtual	~Hamiltonian ()=default
virtual void	getLocal (utils::MemoryStorage< ValueTypeOperator, memorySpace > &cellWiseStorage) const =0
virtual void	applyNonLocal (linearAlgebra::MultiVector< ValueTypeOperator, memorySpace > &X, linearAlgebra::MultiVector< ValueTypeOperator, 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< linearAlgebra::LinAlgOpContext< memorySpace > >	d_linAlgOpContext
std::shared_ptr< atoms::AtomSphericalDataContainer >	d_atomSphericalDataContainerPSP
std::shared_ptr< const atoms::AtomSevereFunction< dim > >	d_atomVLocFunction
std::shared_ptr< const basis::AtomCenterNonLocalOpContextFE< ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim > >	d_atomNonLocOpContext
std::shared_ptr< ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim > >	d_electrostaticLocal
RealType	d_energy
const size_type	d_numComponents
utils::ConditionalOStream	d_rootCout
const utils::mpi::MPIComm	d_mpiComm
const size_type	d_maxCellBlock
const size_type	d_maxWaveFnBlock
const std::vector< std::string >	d_atomSymbolVec
bool	d_isNonLocPSP

Member Typedef Documentation

RealType

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

using dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::RealType = typename ElectrostaticFE<ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim>::RealType

Storage

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

using dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::Storage = typename ElectrostaticFE<ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim>::Storage

ValueType

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

using dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::ValueType = typename ElectrostaticFE<ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim>::ValueType

Constructor & Destructor Documentation

ElectrostaticONCVNonLocFE() [1/2]

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

dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::ElectrostaticONCVNonLocFE	(	const std::vector< utils::Point > &	atomCoordinates,
		const std::vector< double > &	atomCharges,
		const std::vector< std::string > &	atomSymbolVec,
		const std::shared_ptr< atoms::AtomSphericalDataContainer >	atomSphericalDataContainerPSP,
		const std::vector< double > &	smearedChargeRadius,
		const quadrature::QuadratureValuesContainer< RealType, memorySpace > &	electronChargeDensity,
		std::shared_ptr< const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > >	feBMTotalCharge,
		std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFnCoeff, ValueTypeWaveFnBasis, memorySpace, dim > >	feBMWaveFn,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDTotalChargeStiffnessMatrix,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDNuclearChargeRhs,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDElectronicChargeRhs,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasis, memorySpace > >	feBDHamiltonian,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasis, memorySpace > >	feBDAtomCenterNonLocalOperator,
		std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >	linAlgOpContext,
		const size_type	maxCellBlock,
		const size_type	maxWaveFnBlock,
		const bool	useDealiiMatrixFreePoissonSolve = true
	)

Constructor.

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ElectrostaticONCVNonLocFE() [2/2]

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

dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::ElectrostaticONCVNonLocFE	(	const std::vector< utils::Point > &	atomCoordinates,
		const std::vector< double > &	atomCharges,
		const std::vector< std::string > &	atomSymbolVec,
		const std::shared_ptr< atoms::AtomSphericalDataContainer >	atomSphericalDataContainerPSP,
		const std::vector< double > &	smearedChargeRadius,
		const utils::ScalarSpatialFunctionReal &	atomicTotalElectroPotentialFunction,
		const utils::ScalarSpatialFunctionReal &	atomicElectronicChargeDensityFunction,
		std::shared_ptr< const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > >	feBMTotalCharge,
		std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFnCoeff, ValueTypeWaveFnBasis, memorySpace, dim > >	feBMWaveFn,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDTotalChargeStiffnessMatrix,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDNuclearChargeRhs,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDElectronicChargeRhs,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasis, memorySpace > >	feBDHamiltonian,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasis, memorySpace > >	feBDAtomCenterNonLocalOperator,
		std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >	linAlgOpContext,
		const size_type	maxCellBlock,
		const size_type	maxWaveFnBlock,
		const bool	useDealiiMatrixFreePoissonSolve = true
	)

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~ElectrostaticONCVNonLocFE()

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

dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::~ElectrostaticONCVNonLocFE ( )

default

Member Function Documentation

applyNonLocal()

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

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

override

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evalEnergy()

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

void dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::evalEnergy	(	const std::vector< RealType > &	occupation,
		linearAlgebra::MultiVector< ValueTypeWaveFnCoeff, memorySpace > &	X
	)

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getAtomCenterNonLocalOpContextFE()

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

std::shared_ptr< const basis::AtomCenterNonLocalOpContextFE< ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim > > dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::getAtomCenterNonLocalOpContextFE

getEnergy()

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

ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim >::RealType dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::getEnergy

overridevirtual

Implements dftefe::ksdft::ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim >.

getFunctionalDerivative()

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

const quadrature::QuadratureValuesContainer< typename ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim >::ValueType, memorySpace > & dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::getFunctionalDerivative

overridevirtual

Implements dftefe::ksdft::ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim >.

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getLocal()

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

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

override

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hasLocalComponent()

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

bool dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::hasLocalComponent

overridevirtual

Implements dftefe::ksdft::ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim >.

hasNonLocalComponent()

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

bool dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::hasNonLocalComponent

overridevirtual

Implements dftefe::ksdft::ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim >.

reinitBasis() [1/2]

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

void dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::reinitBasis	(	const std::vector< utils::Point > &	atomCoordinates,
		const utils::ScalarSpatialFunctionReal &	atomicTotalElectroPotentialFunction,
		const utils::ScalarSpatialFunctionReal &	atomicElectronicChargeDensityFunction,
		std::shared_ptr< const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > >	feBMTotalCharge,
		std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFnCoeff, ValueTypeWaveFnBasis, memorySpace, dim > >	feBMWaveFn,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDTotalChargeStiffnessMatrix,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDNuclearChargeRhs,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDElectronicChargeRhs,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasis, memorySpace > >	feBDHamiltonian,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasis, memorySpace > >	feBDAtomCenterNonLocalOperator
	)

reinitBasis() [2/2]

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

void dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::reinitBasis	(	const std::vector< utils::Point > &	atomCoordinates,
		std::shared_ptr< const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > >	feBMTotalCharge,
		std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFnCoeff, ValueTypeWaveFnBasis, memorySpace, dim > >	feBMWaveFn,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDTotalChargeStiffnessMatrix,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDNuclearChargeRhs,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDElectronicChargeRhs,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasis, memorySpace > >	feBDHamiltonian,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasis, memorySpace > >	feBDAtomCenterNonLocalOperator
	)

reinitField()

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

void dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::reinitField

(

const quadrature::QuadratureValuesContainer< RealType, memorySpace > &

electronChargeDensity

)

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Member Data Documentation

d_atomNonLocOpContext

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

std::shared_ptr< const basis::AtomCenterNonLocalOpContextFE<ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim> > dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_atomNonLocOpContext

private

d_atomSphericalDataContainerPSP

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

std::shared_ptr<atoms::AtomSphericalDataContainer> dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_atomSphericalDataContainerPSP

private

d_atomSymbolVec

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

const std::vector<std::string> dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_atomSymbolVec

private

d_atomVLocFunction

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

std::shared_ptr<const atoms::AtomSevereFunction<dim> > dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_atomVLocFunction

private

d_electrostaticLocal

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

std::shared_ptr<ElectrostaticLocalFE<ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim> > dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_electrostaticLocal

private

d_energy

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

RealType dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_energy

private

d_isNonLocPSP

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

bool dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_isNonLocPSP

private

d_linAlgOpContext

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

std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace> > dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_linAlgOpContext

private

d_maxCellBlock

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

const size_type dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_maxCellBlock

private

d_maxWaveFnBlock

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

const size_type dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_maxWaveFnBlock

private

d_mpiComm

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

const utils::mpi::MPIComm dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_mpiComm

private

d_numComponents

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

const size_type dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_numComponents

private

d_rootCout

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

utils::ConditionalOStream dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_rootCout

private

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

• src/ksdft/ElectrostaticONCVNonLocFE.h
• src/ksdft/ElectrostaticONCVNonLocFE.t.cpp