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Public Types | Public Member Functions | Private Member Functions | Private Attributes | List of all members
dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim > Class Template Reference

#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 (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)
 Constructor. More...
 
 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)
 
 ElectrostaticLocalFE (const std::vector< utils::Point > &atomCoordinates, const std::vector< double > &atomCharges, 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::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, const bool calculateIntegralDeltaRho=false)
 
 ~ElectrostaticLocalFE ()
 
void 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, const utils::ScalarSpatialFunctionReal &externalPotentialFunction)
 
void 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, const utils::ScalarSpatialFunctionReal &externalPotentialFunction)
 
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::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)
 
void reinitField (const quadrature::QuadratureValuesContainer< RealType, memorySpace > &electronChargeDensity)
 
void getLocal (Storage &cellWiseStorage) const override
 
void evalEnergy ()
 
RealType getEnergy () const override
 
const quadrature::QuadratureValuesContainer< ValueType, memorySpace > & getFunctionalDerivative () const override
 
void applyNonLocal (linearAlgebra::MultiVector< ValueTypeWaveFnBasisData, memorySpace > &X, linearAlgebra::MultiVector< ValueTypeWaveFnBasisData, memorySpace > &Y, bool updateGhostX, bool updateGhostY) const override
 
bool hasLocalComponent () const override
 
bool hasNonLocalComponent () const override
 
- Public Member Functions inherited from dftefe::ksdft::ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, 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< linearAlgebra::blasLapack::scalar_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeWaveFnBasisData >, ValueTypeBasisCoeff >, memorySpace >
virtual ~Hamiltonian ()=default
 
virtual void getLocal (utils::MemoryStorage< linearAlgebra::blasLapack::scalar_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeWaveFnBasisData >, ValueTypeBasisCoeff >, memorySpace > &cellWiseStorage) const=0
 
virtual void applyNonLocal (linearAlgebra::MultiVector< linearAlgebra::blasLapack::scalar_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeWaveFnBasisData >, ValueTypeBasisCoeff >, memorySpace > &X, linearAlgebra::MultiVector< linearAlgebra::blasLapack::scalar_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeWaveFnBasisData >, ValueTypeBasisCoeff >, 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 Member Functions

void nuclearPotentialSolve (std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDNuclearChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > feBDNuclearChargeRhs)
 
void computeNuclearSelfEnergy ()
 
void deleteStorages ()
 

Private Attributes

const bool d_useDealiiMatrixFreePoissonSolve
 
const bool d_isCalculateIntegralDeltaRho
 
bool d_isNumericalVSelfSolve
 
bool d_isDeltaRhoSolve
 
const size_type d_maxCellBlock
 
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
 
RealType d_nuclearSelfEnergy
 
quadrature::QuadratureValuesContainer< RealType, memorySpace > * d_nuclearChargesDensity
 
const quadrature::QuadratureValuesContainer< RealType, memorySpace > * d_electronChargeDensity
 
quadrature::QuadratureValuesContainer< ValueTypeBasisCoeff, memorySpace > * d_atomicTotalElecPotElectronicQuad
 
quadrature::QuadratureValuesContainer< RealType, memorySpace > d_atomicElectronChargeDensity
 
quadrature::QuadratureValuesContainer< ValueType, memorySpace > * d_correctionPotHamQuad
 
quadrature::QuadratureValuesContainer< ValueType, memorySpace > * d_correctionPotRhoQuad
 
quadrature::QuadratureValuesContainer< RealType, memorySpace > * d_scratchDensNuclearQuad
 
quadrature::QuadratureValuesContainer< RealType, memorySpace > * d_scratchDensRhoQuad
 
quadrature::QuadratureValuesContainer< ValueType, memorySpace > * d_scratchPotHamQuad
 
quadrature::QuadratureValuesContainer< ValueType, memorySpace > * d_scratchPotRhoQuad
 
quadrature::QuadratureValuesContainer< ValueType, memorySpace > * d_scratchPotNuclearQuad
 
linearAlgebra::MultiVector< ValueTypeBasisCoeff, memorySpace > * d_totalChargePotential
 
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_feBasisOpNuclear
 
std::shared_ptr< const basis::FEBasisOperations< ValueTypeBasisCoeff, ValueTypeBasisData, memorySpace, dim > > d_feBasisOpElectronic
 
std::shared_ptr< const basis::FEBasisOperations< ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim > > d_feBasisOpHamiltonian
 
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_feBDElectronicChargeRhs
 
std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > d_feBDNuclearChargeRhs
 
std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > d_feBDNuclChargeRhsNumSol
 
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::PoissonSolverDealiiMatrixFreeFE< ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim > > d_poissonSolverDealiiMatFree
 
RealType d_totNuclearChargeQuad
 
utils::ConditionalOStream d_rootCout
 
std::map< std::string, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeBasisData, memorySpace > > > d_feBasisDataStorageRhsMap
 
RealType d_integralPhiAtxbSmear
 
RealType d_intRhoAtPhiAt
 
RealType d_correctionEnergyAtomic
 

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() [1/3]

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
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< ValueTypeWaveFnBasisData, memorySpace > >  feBDHamiltonian,
const utils::ScalarSpatialFunctionReal &  externalPotentialFunction,
std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >  linAlgOpContext,
const size_type  maxCellBlock,
bool  useDealiiMatrixFreePoissonSolve = true 
)

Constructor.

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◆ ElectrostaticLocalFE() [2/3]

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
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 
)
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◆ ElectrostaticLocalFE() [3/3]

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
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 utils::ScalarSpatialFunctionReal &  atomicTotalElectroPotentialFunction,
const utils::ScalarSpatialFunctionReal &  atomicElectronicChargeDensityFunction,
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,
const bool  calculateIntegralDeltaRho = false 
)
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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

◆ applyNonLocal()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
void dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::applyNonLocal ( linearAlgebra::MultiVector< ValueTypeWaveFnBasisData, memorySpace > &  X,
linearAlgebra::MultiVector< ValueTypeWaveFnBasisData, memorySpace > &  Y,
bool  updateGhostX,
bool  updateGhostY 
) const
override
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◆ computeNuclearSelfEnergy()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
void dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::computeNuclearSelfEnergy
private 
      for (unsigned int iAtom = 0; iAtom < d_numAtoms; iAtom++)
        {
          const utils::SmearChargePotentialFunction smfunc(
            d_atomCoordinates[iAtom],
            d_atomCharges[iAtom],
            d_smearedChargeRadius[iAtom]);

          double Ig = 10976. / (17875 *

d_smearedChargeRadius[iAtom]); selfEnergy += (RealType)(0.5 * std::pow(d_atomCharges[iAtom], 2) * (Ig - (smfunc(d_atomCoordinates[iAtom]) / d_atomCharges[iAtom]))); } selfEnergy *= -1;

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◆ deleteStorages()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
void dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::deleteStorages
private

◆ 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

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

◆ getFunctionalDerivative()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
const quadrature::QuadratureValuesContainer< typename ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::ValueType, memorySpace > & dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::getFunctionalDerivative
overridevirtual

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

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◆ 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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◆ hasLocalComponent()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
bool dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::hasLocalComponent
overridevirtual

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

◆ hasNonLocalComponent()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
bool dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::hasNonLocalComponent
overridevirtual

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

◆ 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() [1/3]

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
void dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, 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::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 
)
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◆ reinitBasis() [2/3]

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
void 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,
const utils::ScalarSpatialFunctionReal &  externalPotentialFunction 
)
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◆ reinitBasis() [3/3]

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
void 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,
const utils::ScalarSpatialFunctionReal &  externalPotentialFunction 
)
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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)

-------—Integral Delta Rho-----—

-------—Integral Delta Rho-----—

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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_atomicElectronChargeDensity

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_atomicElectronChargeDensity
private

◆ d_atomicTotalElecPotElectronicQuad

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
quadrature::QuadratureValuesContainer<ValueTypeBasisCoeff, memorySpace>* dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_atomicTotalElecPotElectronicQuad
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_correctionEnergyAtomic

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
RealType dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_correctionEnergyAtomic
private

◆ d_correctionPotHamQuad

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_correctionPotHamQuad
private

◆ d_correctionPotRhoQuad

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_correctionPotRhoQuad
private

◆ d_electronChargeDensity

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
const quadrature::QuadratureValuesContainer<RealType, 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_feBasisDataStorageRhsMap

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
std::map< std::string, std::shared_ptr< const basis::FEBasisDataStorage<ValueTypeBasisData, memorySpace> > > dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_feBasisDataStorageRhsMap
private

◆ d_feBasisOpElectronic

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_feBasisOpElectronic
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_feBasisOpNuclear

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_feBasisOpNuclear
private

◆ d_feBDElectronicChargeRhs

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_feBDElectronicChargeRhs
private

◆ d_feBDNuclChargeRhsNumSol

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_feBDNuclChargeRhsNumSol
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_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_integralPhiAtxbSmear

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
RealType dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_integralPhiAtxbSmear
private

◆ d_intRhoAtPhiAt

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
RealType dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_intRhoAtPhiAt
private

◆ d_isCalculateIntegralDeltaRho

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
const bool dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_isCalculateIntegralDeltaRho
private

◆ d_isDeltaRhoSolve

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
bool dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_isDeltaRhoSolve
private

◆ d_isNumericalVSelfSolve

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
bool dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_isNumericalVSelfSolve
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_maxCellBlock

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_maxCellBlock
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_nuclearSelfEnergy

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
RealType dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_nuclearSelfEnergy
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_poissonSolverDealiiMatFree

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
std::shared_ptr< electrostatics::PoissonSolverDealiiMatrixFreeFE<ValueTypeBasisData, ValueTypeBasisCoeff, memorySpace, dim> > dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_poissonSolverDealiiMatFree
private

◆ d_rootCout

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
utils::ConditionalOStream dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_rootCout
private

◆ d_scratchDensNuclearQuad

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_scratchDensNuclearQuad
private

◆ d_scratchDensRhoQuad

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_scratchDensRhoQuad
private

◆ d_scratchPotHamQuad

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_scratchPotHamQuad
private

◆ d_scratchPotNuclearQuad

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_scratchPotNuclearQuad
private

◆ d_scratchPotRhoQuad

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_scratchPotRhoQuad
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_totalChargePotential

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
linearAlgebra::MultiVector<ValueTypeBasisCoeff, memorySpace>* dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_totalChargePotential
private

◆ d_totNuclearChargeQuad

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
RealType dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_totNuclearChargeQuad
private

◆ d_useDealiiMatrixFreePoissonSolve

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasisData , utils::MemorySpace memorySpace, size_type dim>
const bool dftefe::ksdft::ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasisData, memorySpace, dim >::d_useDealiiMatrixFreePoissonSolve
private
The documentation for this class was generated from the following files: