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

#include <ElectrostaticONCVNonLocFE.h>

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

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

Public Member Functions

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

Private Attributes

std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > d_linAlgOpContext
 
std::shared_ptr< atoms::AtomSphericalDataContainer > d_atomSphericalDataContainerPSP
 
std::shared_ptr< const atoms::AtomSevereFunction< dim > > d_atomVLocFunction
 
std::shared_ptr< const basis::AtomCenterNonLocalOpContextFE< ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim > > d_atomNonLocOpContext
 
std::shared_ptr< ElectrostaticLocalFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim > > d_electrostaticLocal
 
RealType d_energy
 
const size_type d_numComponents
 
utils::ConditionalOStream d_rootCout
 
const utils::mpi::MPIComm d_mpiComm
 
const size_type d_maxCellBlock
 
const size_type d_maxWaveFnBlock
 
const std::vector< std::string > d_atomSymbolVec
 
bool d_isNonLocPSP
 
std::shared_ptr< linearAlgebra::MultiVector< ValueType, memorySpace > > d_psiBatchSmall
 
std::shared_ptr< linearAlgebra::MultiVector< ValueType, memorySpace > > d_psiBatch
 
std::shared_ptr< linearAlgebra::MultiVector< ValueType, memorySpace > > d_YBatch
 
std::shared_ptr< linearAlgebra::MultiVector< ValueType, memorySpace > > d_YBatchSmall
 
std::shared_ptr< const utils::mpi::MPIPatternP2P< memorySpace > > d_mpiPatternP2P
 

Member Typedef Documentation

◆ RealType

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

◆ Storage

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

◆ ValueType

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

Constructor & Destructor Documentation

◆ ElectrostaticONCVNonLocFE() [1/2]

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

Constructor.

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◆ ElectrostaticONCVNonLocFE() [2/2]

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

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::~ElectrostaticONCVNonLocFE ( )
default

Member Function Documentation

◆ applyNonLocal()

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

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
void dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::evalEnergy ( const std::vector< RealType > &  occupation,
linearAlgebra::MultiVector< ValueTypeWaveFnCoeff, memorySpace > &  X 
)
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◆ getAtomCenterNonLocalOpContextFE()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
std::shared_ptr< const basis::AtomCenterNonLocalOpContextFE< ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim > > dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::getAtomCenterNonLocalOpContextFE

◆ getEnergy()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim >::RealType dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::getEnergy
overridevirtual

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

◆ getFunctionalDerivative()

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

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

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◆ getLocal()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
void dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::getLocal ( Storage &  cellWiseStorage) const
override
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◆ hasLocalComponent()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
bool dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::hasLocalComponent
overridevirtual

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

◆ hasNonLocalComponent()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
bool dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::hasNonLocalComponent
overridevirtual

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

◆ reinitBasis() [1/2]

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

◆ reinitBasis() [2/2]

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

◆ reinitField()

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
void dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::reinitField ( const quadrature::QuadratureValuesContainer< RealType, memorySpace > &  electronChargeDensity)
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Member Data Documentation

◆ d_atomNonLocOpContext

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
std::shared_ptr< const basis::AtomCenterNonLocalOpContextFE<ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim> > dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_atomNonLocOpContext
private

◆ d_atomSphericalDataContainerPSP

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
std::shared_ptr<atoms::AtomSphericalDataContainer> dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_atomSphericalDataContainerPSP
private

◆ d_atomSymbolVec

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
const std::vector<std::string> dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_atomSymbolVec
private

◆ d_atomVLocFunction

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
std::shared_ptr<const atoms::AtomSevereFunction<dim> > dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_atomVLocFunction
private

◆ d_electrostaticLocal

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
std::shared_ptr<ElectrostaticLocalFE<ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim> > dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_electrostaticLocal
private

◆ d_energy

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
RealType dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_energy
private

◆ d_isNonLocPSP

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
bool dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_isNonLocPSP
private

◆ d_linAlgOpContext

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace> > dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_linAlgOpContext
private

◆ d_maxCellBlock

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
const size_type dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_maxCellBlock
private

◆ d_maxWaveFnBlock

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
const size_type dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_maxWaveFnBlock
private

◆ d_mpiComm

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
const utils::mpi::MPIComm dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_mpiComm
private

◆ d_mpiPatternP2P

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
std::shared_ptr<const utils::mpi::MPIPatternP2P<memorySpace> > dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_mpiPatternP2P
private

◆ d_numComponents

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
const size_type dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_numComponents
private

◆ d_psiBatch

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
std::shared_ptr<linearAlgebra::MultiVector<ValueType, memorySpace> > dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_psiBatch
private

◆ d_psiBatchSmall

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
std::shared_ptr<linearAlgebra::MultiVector<ValueType, memorySpace> > dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_psiBatchSmall
private

◆ d_rootCout

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
utils::ConditionalOStream dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_rootCout
private

◆ d_YBatch

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
std::shared_ptr<linearAlgebra::MultiVector<ValueType, memorySpace> > dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_YBatch
private

◆ d_YBatchSmall

template<typename ValueTypeBasisData , typename ValueTypeBasisCoeff , typename ValueTypeWaveFnBasis , typename ValueTypeWaveFnCoeff , utils::MemorySpace memorySpace, size_type dim>
std::shared_ptr<linearAlgebra::MultiVector<ValueType, memorySpace> > dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >::d_YBatchSmall
private
The documentation for this class was generated from the following files: