dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > Class Template Reference

#include <KohnShamDFT.h>

Collaboration diagram for dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >:

Public Types
using	HamiltonianPtrVariant = std::variant< Hamiltonian< float, memorySpace > *, Hamiltonian< double, memorySpace > *, Hamiltonian< std::complex< float >, memorySpace > *, Hamiltonian< std::complex< double >, memorySpace > * >
using	ValueTypeOperator = linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionBasis >
using	ValueTypeOperand = linearAlgebra::blasLapack::scalar_type< ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionCoeff >
using	ValueType = linearAlgebra::blasLapack::scalar_type< ValueTypeOperator, ValueTypeOperator >
using	RealType = linearAlgebra::blasLapack::real_type< ValueType >
using	OpContext = typename linearAlgebra::HermitianIterativeEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace >::OpContext

Public Member Functions
	KohnShamDFT (const std::vector< utils::Point > &atomCoordinates, const std::vector< double > &atomCharges, const std::vector< double > &smearedChargeRadius, const size_type numElectrons, const size_type numWantedEigenvalues, const double smearingTemperature, const double fermiEnergyTolerance, const double fracOccupancyTolerance, const double eigenSolveResidualTolerance, const double scfDensityResidualNormTolerance, const size_type maxChebyshevFilterPass, const size_type maxSCFIter, const bool evaluateEnergyEverySCF, const size_type mixingHistory, const double mixingParameter, const bool isAdaptiveAndersonMixingParameter, const quadrature::QuadratureValuesContainer< RealType, memorySpace > &electronChargeDensityInput, std::shared_ptr< const basis::FEBasisManager< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, memorySpace, dim > > feBMTotalCharge, std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > > feBMWaveFn, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > > feBDTotalChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > > feBDTotalChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDKineticHamiltonian, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDElectrostaticsHamiltonian, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDEXCHamiltonian, const utils::ScalarSpatialFunctionReal &externalPotentialFunction, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const OpContext &MContextForInv=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), const OpContext &MContext=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), const OpContext &MInvContext=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >())
	KohnShamDFT (const std::vector< utils::Point > &atomCoordinates, const std::vector< double > &atomCharges, const std::vector< double > &smearedChargeRadius, const size_type numElectrons, const size_type numWantedEigenvalues, const double smearingTemperature, const double fermiEnergyTolerance, const double fracOccupancyTolerance, const double eigenSolveResidualTolerance, const double scfDensityResidualNormTolerance, const size_type maxChebyshevFilterPass, const size_type maxSCFIter, const bool evaluateEnergyEverySCF, const size_type mixingHistory, const double mixingParameter, const bool isAdaptiveAndersonMixingParameter, const quadrature::QuadratureValuesContainer< RealType, memorySpace > &electronChargeDensityInput, std::shared_ptr< const basis::FEBasisManager< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, memorySpace, dim > > feBMTotalCharge, std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > > feBMWaveFn, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > > feBDTotalChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > > feBDTotalChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > > feBDNuclearChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > > feBDNuclearChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDKineticHamiltonian, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDElectrostaticsHamiltonian, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDEXCHamiltonian, const utils::ScalarSpatialFunctionReal &externalPotentialFunction, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const OpContext &MContextForInv=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), const OpContext &MContext=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), const OpContext &MInvContext=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >())
	~KohnShamDFT ()=default
void	solve ()
double	getGroundStateEnergy ()

Private Attributes
const size_type	d_numWantedEigenvalues
std::vector< RealType >	d_occupation
const double	d_SCFTol
utils::MemoryStorage< RealType, utils::MemorySpace::HOST >	d_jxwDataHost
std::shared_ptr< KohnShamEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace > >	d_ksEigSolve
std::shared_ptr< DensityCalculator< ValueTypeWaveFunctionBasis, ValueTypeWaveFunctionCoeff, memorySpace, dim > >	d_densCalc
std::shared_ptr< KohnShamOperatorContextFE< ValueTypeOperator, ValueTypeOperand, ValueTypeWaveFunctionBasis, memorySpace, dim > >	d_hamitonianOperator
std::shared_ptr< ExchangeCorrelationFE< ValueTypeWaveFunctionBasis, ValueTypeWaveFunctionCoeff, memorySpace, dim > >	d_hamitonianXC
std::shared_ptr< ElectrostaticLocalFE< ValueTypeElectrostaticsBasis, ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > >	d_hamitonianElec
std::shared_ptr< KineticFE< ValueTypeWaveFunctionBasis, ValueTypeWaveFunctionCoeff, memorySpace, dim > >	d_hamitonianKin
std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > >	d_feBMWaveFn
std::vector< RealType >	d_kohnShamEnergies
linearAlgebra::MultiVector< ValueType, memorySpace > *	d_kohnShamWaveFunctions
utils::ConditionalOStream	d_rootCout
size_type	d_mixingHistory
double	d_mixingParameter
bool	d_isAdaptiveAndersonMixingParameter
bool	d_evaluateEnergyEverySCF
quadrature::QuadratureValuesContainer< RealType, memorySpace >	d_densityInQuadValues
quadrature::QuadratureValuesContainer< RealType, memorySpace >	d_densityOutQuadValues
quadrature::QuadratureValuesContainer< RealType, memorySpace >	d_densityResidualQuadValues
size_type	d_numMaxSCFIter
const OpContext *	d_MContext
const OpContext *	d_MInvContext
const utils::mpi::MPIComm &	d_mpiCommDomain
MixingScheme< RealType, RealType >	d_mixingScheme
std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >	d_linAlgOpContext
linearAlgebra::Vector< ValueTypeWaveFunctionCoeff, memorySpace >	d_lanczosGuess
linearAlgebra::MultiVector< ValueTypeWaveFunctionCoeff, memorySpace >	d_waveFunctionSubspaceGuess
const size_type	d_numElectrons
std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > >	d_feBDEXCHamiltonian
RealType	d_groundStateEnergy
bool	d_isSolved

Member Typedef Documentation

HamiltonianPtrVariant

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

using dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::HamiltonianPtrVariant = std::variant<Hamiltonian<float, memorySpace> *, Hamiltonian<double, memorySpace> *, Hamiltonian<std::complex<float>, memorySpace> *, Hamiltonian<std::complex<double>, memorySpace> *>

OpContext

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

using dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::OpContext = typename linearAlgebra::HermitianIterativeEigenSolver< ValueTypeOperator, ValueTypeOperand, memorySpace>::OpContext

RealType

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

using dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::RealType = linearAlgebra::blasLapack::real_type<ValueType>

ValueType

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

using dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::ValueType = linearAlgebra::blasLapack::scalar_type<ValueTypeOperator, ValueTypeOperator>

ValueTypeOperand

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

using dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::ValueTypeOperand = linearAlgebra::blasLapack::scalar_type<ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionCoeff>

ValueTypeOperator

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

using dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::ValueTypeOperator = linearAlgebra::blasLapack::scalar_type<ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionBasis>

Constructor & Destructor Documentation

KohnShamDFT() [1/2]

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::KohnShamDFT	(	const std::vector< utils::Point > &	atomCoordinates,
		const std::vector< double > &	atomCharges,
		const std::vector< double > &	smearedChargeRadius,
		const size_type	numElectrons,
		const size_type	numWantedEigenvalues,
		const double	smearingTemperature,
		const double	fermiEnergyTolerance,
		const double	fracOccupancyTolerance,
		const double	eigenSolveResidualTolerance,
		const double	scfDensityResidualNormTolerance,
		const size_type	maxChebyshevFilterPass,
		const size_type	maxSCFIter,
		const bool	evaluateEnergyEverySCF,
		const size_type	mixingHistory,
		const double	mixingParameter,
		const bool	isAdaptiveAndersonMixingParameter,
		const quadrature::QuadratureValuesContainer< RealType, memorySpace > &	electronChargeDensityInput,
		std::shared_ptr< const basis::FEBasisManager< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, memorySpace, dim > >	feBMTotalCharge,
		std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > >	feBMWaveFn,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > >	feBDTotalChargeStiffnessMatrix,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > >	feBDTotalChargeRhs,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > >	feBDKineticHamiltonian,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > >	feBDElectrostaticsHamiltonian,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > >	feBDEXCHamiltonian,
		const utils::ScalarSpatialFunctionReal &	externalPotentialFunction,
		std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >	linAlgOpContext,
		const OpContext &	MContextForInv = linearAlgebra::IdentityOperatorContext<ValueTypeOperator, ValueTypeOperand, memorySpace>(),
		const OpContext &	MContext = linearAlgebra::IdentityOperatorContext<ValueTypeOperator, ValueTypeOperand, memorySpace>(),
		const OpContext &	MInvContext = linearAlgebra::IdentityOperatorContext<ValueTypeOperator, ValueTypeOperand, memorySpace>()
	)

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KohnShamDFT() [2/2]

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::KohnShamDFT	(	const std::vector< utils::Point > &	atomCoordinates,
		const std::vector< double > &	atomCharges,
		const std::vector< double > &	smearedChargeRadius,
		const size_type	numElectrons,
		const size_type	numWantedEigenvalues,
		const double	smearingTemperature,
		const double	fermiEnergyTolerance,
		const double	fracOccupancyTolerance,
		const double	eigenSolveResidualTolerance,
		const double	scfDensityResidualNormTolerance,
		const size_type	maxChebyshevFilterPass,
		const size_type	maxSCFIter,
		const bool	evaluateEnergyEverySCF,
		const size_type	mixingHistory,
		const double	mixingParameter,
		const bool	isAdaptiveAndersonMixingParameter,
		const quadrature::QuadratureValuesContainer< RealType, memorySpace > &	electronChargeDensityInput,
		std::shared_ptr< const basis::FEBasisManager< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, memorySpace, dim > >	feBMTotalCharge,
		std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > >	feBMWaveFn,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > >	feBDTotalChargeStiffnessMatrix,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > >	feBDTotalChargeRhs,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > >	feBDNuclearChargeStiffnessMatrix,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > >	feBDNuclearChargeRhs,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > >	feBDKineticHamiltonian,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > >	feBDElectrostaticsHamiltonian,
		std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > >	feBDEXCHamiltonian,
		const utils::ScalarSpatialFunctionReal &	externalPotentialFunction,
		std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >	linAlgOpContext,
		const OpContext &	MContextForInv = linearAlgebra::IdentityOperatorContext<ValueTypeOperator, ValueTypeOperand, memorySpace>(),
		const OpContext &	MContext = linearAlgebra::IdentityOperatorContext<ValueTypeOperator, ValueTypeOperand, memorySpace>(),
		const OpContext &	MInvContext = linearAlgebra::IdentityOperatorContext<ValueTypeOperator, ValueTypeOperand, memorySpace>()
	)

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~KohnShamDFT()

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::~KohnShamDFT ( )

default

Member Function Documentation

getGroundStateEnergy()

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

double dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::getGroundStateEnergy

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solve()

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

void dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::solve

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Member Data Documentation

d_densCalc

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr<DensityCalculator<ValueTypeWaveFunctionBasis, ValueTypeWaveFunctionCoeff, memorySpace, dim> > dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_densCalc

private

d_densityInQuadValues

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

quadrature::QuadratureValuesContainer<RealType, memorySpace> dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_densityInQuadValues

private

d_densityOutQuadValues

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

quadrature::QuadratureValuesContainer<RealType, memorySpace> dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_densityOutQuadValues

private

d_densityResidualQuadValues

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

quadrature::QuadratureValuesContainer<RealType, memorySpace> dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_densityResidualQuadValues

private

d_evaluateEnergyEverySCF

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

bool dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_evaluateEnergyEverySCF

private

d_feBDEXCHamiltonian

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr< const basis::FEBasisDataStorage<ValueTypeWaveFunctionBasis, memorySpace> > dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_feBDEXCHamiltonian

private

d_feBMWaveFn

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr<const basis::FEBasisManager<ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim> > dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_feBMWaveFn

private

d_groundStateEnergy

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

RealType dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_groundStateEnergy

private

d_hamitonianElec

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr<ElectrostaticLocalFE<ValueTypeElectrostaticsBasis, ValueTypeElectrostaticsCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim> > dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_hamitonianElec

private

d_hamitonianKin

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr<KineticFE<ValueTypeWaveFunctionBasis, ValueTypeWaveFunctionCoeff, memorySpace, dim> > dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_hamitonianKin

private

d_hamitonianOperator

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr<KohnShamOperatorContextFE<ValueTypeOperator, ValueTypeOperand, ValueTypeWaveFunctionBasis, memorySpace, dim> > dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_hamitonianOperator

private

d_hamitonianXC

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr<ExchangeCorrelationFE<ValueTypeWaveFunctionBasis, ValueTypeWaveFunctionCoeff, memorySpace, dim> > dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_hamitonianXC

private

d_isAdaptiveAndersonMixingParameter

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

bool dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_isAdaptiveAndersonMixingParameter

private

d_isSolved

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

bool dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_isSolved

private

d_jxwDataHost

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

utils::MemoryStorage<RealType, utils::MemorySpace::HOST> dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_jxwDataHost

private

d_kohnShamEnergies

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

std::vector<RealType> dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_kohnShamEnergies

private

d_kohnShamWaveFunctions

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

linearAlgebra::MultiVector<ValueType, memorySpace>* dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_kohnShamWaveFunctions

private

d_ksEigSolve

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr< KohnShamEigenSolver<ValueTypeOperator, ValueTypeOperand, memorySpace> > dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_ksEigSolve

private

d_lanczosGuess

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

linearAlgebra::Vector<ValueTypeWaveFunctionCoeff, memorySpace> dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_lanczosGuess

private

d_linAlgOpContext

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace> > dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_linAlgOpContext

private

d_MContext

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

const OpContext* dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_MContext

private

d_MInvContext

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

const OpContext * dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_MInvContext

private

d_mixingHistory

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

size_type dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_mixingHistory

private

d_mixingParameter

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

double dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_mixingParameter

private

d_mixingScheme

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

MixingScheme<RealType, RealType> dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_mixingScheme

private

d_mpiCommDomain

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

const utils::mpi::MPIComm& dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_mpiCommDomain

private

d_numElectrons

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

const size_type dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_numElectrons

private

d_numMaxSCFIter

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

size_type dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_numMaxSCFIter

private

d_numWantedEigenvalues

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

const size_type dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_numWantedEigenvalues

private

d_occupation

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

std::vector<RealType> dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_occupation

private

d_rootCout

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

utils::ConditionalOStream dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_rootCout

private

d_SCFTol

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

const double dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_SCFTol

private

d_waveFunctionSubspaceGuess

template<typename ValueTypeElectrostaticsCoeff , typename ValueTypeElectrostaticsBasis , typename ValueTypeWaveFunctionCoeff , typename ValueTypeWaveFunctionBasis , utils::MemorySpace memorySpace, size_type dim>

linearAlgebra::MultiVector<ValueTypeWaveFunctionCoeff, memorySpace> dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >::d_waveFunctionSubspaceGuess

private

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

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