#include <ElectrostaticLocalFE.h>

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

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

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Public Types
using	ValueType = typename ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::ValueType

using	Storage = typename ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::Storage

using	RealType = typename ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::RealType

Public Types inherited from dftefe::ksdft::ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >
using	ValueType = linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff >

using	Storage = utils::MemoryStorage< linearAlgebra::blasLapack::scalar_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeWaveFnBasisData >, ValueTypeBasisCoeff >, memorySpace >

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

Public Member Functions
	ElectrostaticLocalFE (std::vector< utils::Point > atomCoordinates, std::vector< double > atomCharges, 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::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDTotalChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDTotalChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasisData, memorySpace > > feBDHamiltonian, const utils::ScalarSpatialFunctionReal &externalPotentialFunction, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const size_type maxCellTimesNumVecs)
	Constructor. More...

	ElectrostaticLocalFE (std::vector< utils::Point > atomCoordinates, std::vector< double > atomCharges, 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::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDTotalChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDTotalChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDNuclearChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDNuclearChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasisData, memorySpace > > feBDHamiltonian, const utils::ScalarSpatialFunctionReal &externalPotentialFunction, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const size_type maxCellTimesNumVecs)

	~ElectrostaticLocalFE ()

void	reinitBasis (std::vector< utils::Point > atomCoordinates, std::shared_ptr< const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > > feBMTotalCharge, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDTotalChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDTotalChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasisData, memorySpace > > feBDHamiltonian)

void	reinitBasis (std::vector< utils::Point > atomCoordinates, std::shared_ptr< const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > > feBMTotalCharge, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDTotalChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDTotalChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDNuclearChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDNuclearChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasisData, memorySpace > > feBDHamiltonian)

void	reinitField (const quadrature::QuadratureValuesContainer< RealType, memorySpace > &electronChargeDensity)

void	getLocal (Storage &cellWiseStorage) const override

void	evalEnergy ()

RealType	getEnergy () const override

virtual void	getLocal (Storage &cellWiseStorage) const =0

virtual RealType	getEnergy () const =0

Public Member Functions inherited from dftefe::ksdft::Hamiltonian< linearAlgebra::blasLapack::scalar_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeWaveFnBasisData >, ValueTypeBasisCoeff >, memorySpace >
virtual void	getLocal (utils::MemoryStorage< linearAlgebra::blasLapack::scalar_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeWaveFnBasisData >, ValueTypeBasisCoeff >, memorySpace > &cellWiseStorage) const=0

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

Private Member Functions
void	nuclearPotentialSolve (std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDNuclearChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDNuclearChargeRhs)

Private Attributes
bool	d_isNumerical

const size_type	d_numComponents

std::vector< utils::Point >	d_atomCoordinates

const size_type	d_numAtoms

const std::vector< double >	d_atomCharges

const std::vector< double >	d_smearedChargeRadius

RealType	d_energy

const utils::ScalarSpatialFunctionReal &	d_externalPotentialFunction

linearAlgebra::MultiVector< ValueType, memorySpace > *	d_totalChargePotential

quadrature::QuadratureValuesContainer< RealType, memorySpace > *	d_totalChargeDensity

quadrature::QuadratureValuesContainer< RealType, memorySpace > *	d_nuclearChargesDensity

const quadrature::QuadratureValuesContainer< ValueType, memorySpace > *	d_electronChargeDensity

quadrature::QuadratureValuesContainer< ValueType, memorySpace > *	d_totalAuxChargePotentialQuad

quadrature::QuadratureValuesContainer< ValueType, memorySpace > *	d_totalAuxChargePotAtbSmearQuad

quadrature::QuadratureValuesContainer< ValueType, memorySpace > *	d_nuclearCorrectionPotQuad

quadrature::QuadratureValuesContainer< ValueType, memorySpace > *	d_nuclearCorrectionPotAtRhoQuad

quadrature::QuadratureValuesContainer< ValueType, memorySpace > *	d_totalChargePotentialQuad

std::vector< linearAlgebra::MultiVector< ValueType, memorySpace > * >	d_nuclearChargesPotential

std::vector< std::shared_ptr< basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > > >	d_feBMNuclearCharge

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

std::shared_ptr< const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > >	d_feBMTotalCharge

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

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

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

std::shared_ptr< const basis::FEBasisOperations< ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim > >	d_feBasisOpHamiltonian

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

std::vector< RealType >	d_nuclearChargeQuad

size_type	d_cellTimesNumVecPoisson

std::shared_ptr< electrostatics::PoissonLinearSolverFunctionFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim > >	d_linearSolverFunction

std::shared_ptr< electrostatics::PoissonLinearSolverFunctionFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim > >	d_linearSolverFunctionNuclear

Member Typedef Documentation

◆ RealType

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

using dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::RealType = typename ElectrostaticFE<ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim>::RealType

◆ Storage

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

using dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::Storage = typename ElectrostaticFE<ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim>::Storage

◆ ValueType

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

using dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::ValueType = typename ElectrostaticFE<ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim>::ValueType

Constructor & Destructor Documentation

◆ ElectrostaticLocalFE() [1/2]

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

dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::ElectrostaticLocalFE	(	std::vector< utils::Point >	atomCoordinates,
		std::vector< double >	atomCharges,
		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::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDTotalChargeStiffnessMatrix,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDTotalChargeRhs,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasisData, memorySpace > >	feBDHamiltonian,
		const utils::ScalarSpatialFunctionReal &	externalPotentialFunction,
		std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >	linAlgOpContext,
		const size_type	maxCellTimesNumVecs
	)

Constructor.

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◆ ElectrostaticLocalFE() [2/2]

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

dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::ElectrostaticLocalFE	(	std::vector< utils::Point >	atomCoordinates,
		std::vector< double >	atomCharges,
		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::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDTotalChargeStiffnessMatrix,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDTotalChargeRhs,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDNuclearChargeStiffnessMatrix,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDNuclearChargeRhs,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasisData, memorySpace > >	feBDHamiltonian,
		const utils::ScalarSpatialFunctionReal &	externalPotentialFunction,
		std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >	linAlgOpContext,
		const size_type	maxCellTimesNumVecs
	)

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◆ ~ElectrostaticLocalFE()

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

dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::~ElectrostaticLocalFE

Member Function Documentation

◆ evalEnergy()

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

void dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::evalEnergy

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◆ getEnergy()

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

ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::RealType dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::getEnergy

overridevirtual

template <typename ValueTypeBasisData, typename ValueTypeBasisCoeff, typename ValueTypeWaveFnBasisData, utils::MemorySpace memorySpace, size_type dim> typename ElectrostaticFE<ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim>RealType ElectrostaticLocalFE<ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim>::getTotalChargePotentialTimesRho() const { auto jxwStorage = d_feBDTotalChargeRhs->getJxWInAllCells();

const size_type numLocallyOwnedCells = d_feBMTotalCharge->nLocallyOwnedCells();

std::vector<RealType> totalChargePotentialTimesRhoVec = ElectrostaticLocalFEInternal::getIntegralFieldTimesRho< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim>(*d_totalChargePotentialQuad, d_electronChargeDensity, jxwStorage, numLocallyOwnedCells, d_linAlgOpContext, d_feBMTotalCharge->getMPIPatternP2P()->mpiCommunicator());

RealType totalChargePotentialTimesRho = totalChargePotentialTimesRhoVec[0]; return totalChargePotentialTimesRho; }

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

◆ getLocal()

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

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

overridevirtual

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

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◆ nuclearPotentialSolve()

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

void dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::nuclearPotentialSolve	(	std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDNuclearChargeStiffnessMatrix,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDNuclearChargeRhs
	)

private

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◆ reinitBasis() [1/2]

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

void dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::reinitBasis	(	std::vector< utils::Point >	atomCoordinates,
		std::shared_ptr< const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > >	feBMTotalCharge,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDTotalChargeStiffnessMatrix,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDTotalChargeRhs,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDNuclearChargeStiffnessMatrix,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDNuclearChargeRhs,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasisData, memorySpace > >	feBDHamiltonian
	)

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◆ reinitBasis() [2/2]

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

void dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::reinitBasis	(	std::vector< utils::Point >	atomCoordinates,
		std::shared_ptr< const basis::FEBasisManager< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > >	feBMTotalCharge,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDTotalChargeStiffnessMatrix,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > >	feBDTotalChargeRhs,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasisData, memorySpace > >	feBDHamiltonian
	)

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◆ reinitField()

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

void dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::reinitField ( const quadrature::QuadratureValuesContainer< RealType, memorySpace > & electronChargeDensity )

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Member Data Documentation

◆ d_atomCharges

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

const std::vector<double> dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_atomCharges

private

◆ d_atomCoordinates

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

std::vector<utils::Point> dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_atomCoordinates

private

◆ d_cellTimesNumVecPoisson

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

size_type dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_cellTimesNumVecPoisson

private

◆ d_electronChargeDensity

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

const quadrature::QuadratureValuesContainer<ValueType, memorySpace>* dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_electronChargeDensity

private

◆ d_energy

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

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

private

◆ d_externalPotentialFunction

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

const utils::ScalarSpatialFunctionReal& dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_externalPotentialFunction

private

◆ d_feBasisOp

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

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

private

◆ d_feBasisOpHamiltonian

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

std::shared_ptr<const basis::FEBasisOperations<ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim> > dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_feBasisOpHamiltonian

private

◆ d_feBDNuclearChargeRhs

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

std::shared_ptr< const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpace> > dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_feBDNuclearChargeRhs

private

◆ d_feBDTotalChargeRhs

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

std::shared_ptr< const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpace> > dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_feBDTotalChargeRhs

private

◆ d_feBDTotalChargeStiffnessMatrix

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

std::shared_ptr< const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpace> > dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_feBDTotalChargeStiffnessMatrix

private

◆ d_feBMNuclearCharge

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

std::vector<std::shared_ptr<basis::FEBasisManager<ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim> > > dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_feBMNuclearCharge

private

◆ d_feBMTotalCharge

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

std::shared_ptr<const basis::FEBasisManager<ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim> > dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_feBMTotalCharge

private

◆ d_isNumerical

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

bool dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_isNumerical

private

◆ d_linAlgOpContext

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

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

private

◆ d_linearSolverFunction

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

std::shared_ptr< electrostatics::PoissonLinearSolverFunctionFE<ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim> > dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_linearSolverFunction

private

◆ d_linearSolverFunctionNuclear

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

std::shared_ptr< electrostatics::PoissonLinearSolverFunctionFE<ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim> > dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_linearSolverFunctionNuclear

private

◆ d_nuclearChargeQuad

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

std::vector<RealType> dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_nuclearChargeQuad

private

◆ d_nuclearChargesDensity

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

quadrature::QuadratureValuesContainer<RealType, memorySpace>* dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_nuclearChargesDensity

private

◆ d_nuclearChargesPotential

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

std::vector<linearAlgebra::MultiVector<ValueType, memorySpace> *> dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_nuclearChargesPotential

private

◆ d_nuclearCorrectionPotAtRhoQuad

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

quadrature::QuadratureValuesContainer<ValueType, memorySpace>* dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_nuclearCorrectionPotAtRhoQuad

private

◆ d_nuclearCorrectionPotQuad

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

quadrature::QuadratureValuesContainer<ValueType, memorySpace>* dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_nuclearCorrectionPotQuad

private

◆ d_numAtoms

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

const size_type dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_numAtoms

private

◆ d_numComponents

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

const size_type dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_numComponents

private

◆ d_smearedChargeRadius

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

const std::vector<double> dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_smearedChargeRadius

private

◆ d_totalAuxChargePotAtbSmearQuad

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

quadrature::QuadratureValuesContainer<ValueType, memorySpace>* dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_totalAuxChargePotAtbSmearQuad

private

◆ d_totalAuxChargePotentialQuad

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

quadrature::QuadratureValuesContainer<ValueType, memorySpace>* dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_totalAuxChargePotentialQuad

private

◆ d_totalChargeDensity

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

quadrature::QuadratureValuesContainer<RealType, memorySpace>* dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_totalChargeDensity

private

◆ d_totalChargePotential

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

linearAlgebra::MultiVector<ValueType, memorySpace>* dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_totalChargePotential

private

◆ d_totalChargePotentialQuad

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

quadrature::QuadratureValuesContainer<ValueType, memorySpace>* dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_totalChargePotentialQuad

private

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

src/ksdft/ElectrostaticLocalFE.h
src/ksdft/ElectrostaticLocalFE.t.cpp

Public Types

Public Member Functions

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ RealType

◆ Storage

◆ ValueType

Constructor & Destructor Documentation

◆ ElectrostaticLocalFE() [1/2]

◆ ElectrostaticLocalFE() [2/2]

◆ ~ElectrostaticLocalFE()

Member Function Documentation

◆ evalEnergy()

◆ getEnergy()

◆ getLocal()

◆ nuclearPotentialSolve()

◆ reinitBasis() [1/2]

◆ reinitBasis() [2/2]

◆ reinitField()

Member Data Documentation

◆ d_atomCharges

◆ d_atomCoordinates

◆ d_cellTimesNumVecPoisson

◆ d_electronChargeDensity

◆ d_energy

◆ d_externalPotentialFunction

◆ d_feBasisOp

◆ d_feBasisOpHamiltonian

◆ d_feBDNuclearChargeRhs

◆ d_feBDTotalChargeRhs

◆ d_feBDTotalChargeStiffnessMatrix

◆ d_feBMNuclearCharge

◆ d_feBMTotalCharge

◆ d_isNumerical

◆ d_linAlgOpContext

◆ d_linearSolverFunction

◆ d_linearSolverFunctionNuclear

◆ d_nuclearChargeQuad

◆ d_nuclearChargesDensity

◆ d_nuclearChargesPotential

◆ d_nuclearCorrectionPotAtRhoQuad

◆ d_nuclearCorrectionPotQuad

◆ d_numAtoms

◆ d_numComponents

◆ d_smearedChargeRadius

◆ d_totalAuxChargePotAtbSmearQuad

◆ d_totalAuxChargePotentialQuad

◆ d_totalChargeDensity

◆ d_totalChargePotential

◆ d_totalChargePotentialQuad