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

This is the complete list of members for dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >, including all inherited members.

d_atomCharges	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_atomCoordinates	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_atomicElectronChargeDensity	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_atomicTotalElecPotElectronicQuad	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_atomicTotalElecPotNuclearQuad	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_cellTimesNumVecPoisson	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_correctionPotHamQuad	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_correctionPotRhoQuad	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_electronChargeDensity	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_energy	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_externalPotentialFunction	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_feBasisDataStorageRhsMap	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_feBasisOpElectronic	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_feBasisOpHamiltonian	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_feBasisOpNuclear	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_feBDElectronicChargeRhs	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_feBDNuclChargeRhsNumSol	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_feBDNuclearChargeRhs	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_feBDTotalChargeStiffnessMatrix	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_feBMNuclearCharge	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_feBMTotalCharge	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_isDeltaRhoSolve	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_isNumericalVSelfSolve	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_linAlgOpContext	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_linearSolverFunction	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_maxCellBlock	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_nuclearChargeQuad	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_nuclearChargesDensity	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_nuclearChargesPotential	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_numAtoms	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_numComponents	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_poissonSolverDealiiMatFree	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_rootCout	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_scratchDensNuclearQuad	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_scratchDensRhoQuad	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_scratchPotHamQuad	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_scratchPotNuclearQuad	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_scratchPotRhoQuad	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_smearedChargeRadius	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_totalChargePotential	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_totNuclearChargeQuad	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
d_useDealiiMatrixFreePoissonSolve	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
ElectrostaticLocalFE(const std::vector< utils::Point > &atomCoordinates, const std::vector< double > &atomCharges, 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::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< ValueTypeWaveFnBasisData, memorySpace > > feBDHamiltonian, const utils::ScalarSpatialFunctionReal &externalPotentialFunction, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const size_type maxCellBlock, bool useDealiiMatrixFreePoissonSolve=true)	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >
ElectrostaticLocalFE(const std::vector< utils::Point > &atomCoordinates, const std::vector< double > &atomCharges, 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::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< ValueTypeBasisData, memorySpace > > feBDNuclChargeStiffnessMatrixNumSol, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDNuclChargeRhsNumSol, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasisData, memorySpace > > feBDHamiltonian, const utils::ScalarSpatialFunctionReal &externalPotentialFunction, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const size_type maxCellBlock, bool useDealiiMatrixFreePoissonSolve=true)	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >
ElectrostaticLocalFE(const std::vector< utils::Point > &atomCoordinates, const std::vector< double > &atomCharges, const std::vector< double > &smearedChargeRadius, const quadrature::QuadratureValuesContainer< RealType, memorySpace > &atomicElectronChargeDensity, const quadrature::QuadratureValuesContainer< ValueTypeBasisCoeff, memorySpace > &atomicTotalElecPotNuclearQuad, const quadrature::QuadratureValuesContainer< ValueTypeBasisCoeff, memorySpace > &atomicTotalElecPotElectronicQuad, 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 > > feBDNuclearChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDElectronicChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasisData, memorySpace > > feBDHamiltonian, const utils::ScalarSpatialFunctionReal &externalPotentialFunction, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const size_type maxCellBlock, const bool useDealiiMatrixFreePoissonSolve=true)	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >
evalEnergy()	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >
getEnergy() const override	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	virtual
getFunctionalDerivative() const override	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	virtual
getLocal(Storage &cellWiseStorage) const override	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	virtual
Hamiltonian< linearAlgebra::blasLapack::scalar_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeWaveFnBasisData >, ValueTypeBasisCoeff >, memorySpace >::getLocal(utils::MemoryStorage< linearAlgebra::blasLapack::scalar_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeWaveFnBasisData >, ValueTypeBasisCoeff >, memorySpace > &cellWiseStorage) const=0	dftefe::ksdft::Hamiltonian< linearAlgebra::blasLapack::scalar_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeWaveFnBasisData >, ValueTypeBasisCoeff >, memorySpace >	pure virtual
nuclearPotentialSolve(std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDNuclearChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDNuclearChargeRhs)	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	private
RealType typedef	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, 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::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< ValueTypeWaveFnBasisData, memorySpace > > feBDHamiltonian)	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, 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::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< ValueTypeBasisData, memorySpace > > feBDNuclChargeStiffnessMatrixNumSol, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDNuclChargeRhsNumSol, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasisData, memorySpace > > feBDHamiltonian)	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >
reinitBasis(const std::vector< utils::Point > &atomCoordinates, const quadrature::QuadratureValuesContainer< RealType, memorySpace > &atomicElectronChargeDensity, const quadrature::QuadratureValuesContainer< ValueTypeBasisCoeff, memorySpace > &atomicTotalElecPotNuclearQuad, const quadrature::QuadratureValuesContainer< ValueTypeBasisCoeff, memorySpace > &atomicTotalElecPotElectronicQuad, 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 > > feBDNuclearChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDElectronicChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFnBasisData, memorySpace > > feBDHamiltonian)	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >
reinitField(const quadrature::QuadratureValuesContainer< RealType, memorySpace > &electronChargeDensity)	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >
Storage typedef	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >
ValueType typedef	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >
~ElectrostaticFE()=default	dftefe::ksdft::ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >	virtual
~ElectrostaticLocalFE()	dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >
~Energy()=default	dftefe::ksdft::Energy< linearAlgebra::blasLapack::real_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff > > >	virtual
~Hamiltonian()=default	dftefe::ksdft::Hamiltonian< linearAlgebra::blasLapack::scalar_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeWaveFnBasisData >, ValueTypeBasisCoeff >, memorySpace >	virtual