DFT-EFE
 
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dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim > Member List

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

applyNonLocal(linearAlgebra::MultiVector< ValueTypeWaveFnCoeff, memorySpace > &X, linearAlgebra::MultiVector< ValueTypeWaveFnCoeff, memorySpace > &Y, bool updateGhostX, bool updateGhostY) const overridedftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >
ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim >::applyNonLocal(linearAlgebra::MultiVector< ValueType, memorySpace > &X, linearAlgebra::MultiVector< ValueType, memorySpace > &Y, bool updateGhostX, bool updateGhostY) const=0dftefe::ksdft::ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim >pure virtual
dftefe::ksdft::Hamiltonian::applyNonLocal(linearAlgebra::MultiVector< ValueTypeOperator, memorySpace > &X, linearAlgebra::MultiVector< ValueTypeOperator, memorySpace > &Y, bool updateGhostX, bool updateGhostY) const =0dftefe::ksdft::Hamiltonian< ValueTypeOperator, memorySpace >pure virtual
d_atomNonLocOpContextdftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >private
d_atomSphericalDataContainerPSPdftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >private
d_atomSymbolVecdftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >private
d_atomVLocFunctiondftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >private
d_electrostaticLocaldftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >private
d_energydftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >private
d_isNonLocPSPdftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >private
d_linAlgOpContextdftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >private
d_maxCellBlockdftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >private
d_maxWaveFnBlockdftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >private
d_mpiCommdftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >private
d_numComponentsdftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >private
d_rootCoutdftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >private
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)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)dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >
evalEnergy(const std::vector< RealType > &occupation, linearAlgebra::MultiVector< ValueTypeWaveFnCoeff, memorySpace > &X)dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >
getAtomCenterNonLocalOpContextFE() constdftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >
getEnergy() const overridedftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >virtual
getFunctionalDerivative() const overridedftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >virtual
getLocal(Storage &cellWiseStorage) const overridedftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >
ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim >::getLocal(Storage &cellWiseStorage) const=0dftefe::ksdft::ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim >pure virtual
dftefe::ksdft::Hamiltonian::getLocal(utils::MemoryStorage< ValueTypeOperator, memorySpace > &cellWiseStorage) const =0dftefe::ksdft::Hamiltonian< ValueTypeOperator, memorySpace >pure virtual
hasLocalComponent() const overridedftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >virtual
hasNonLocalComponent() const overridedftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >virtual
RealType typedefdftefe::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)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)dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >
reinitField(const quadrature::QuadratureValuesContainer< RealType, memorySpace > &electronChargeDensity)dftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >
Storage typedefdftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >
ValueType typedefdftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >
~ElectrostaticFE()=defaultdftefe::ksdft::ElectrostaticFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, memorySpace, dim >virtual
~ElectrostaticONCVNonLocFE()=defaultdftefe::ksdft::ElectrostaticONCVNonLocFE< ValueTypeBasisData, ValueTypeBasisCoeff, ValueTypeWaveFnBasis, ValueTypeWaveFnCoeff, memorySpace, dim >
~Energy()=defaultdftefe::ksdft::Energy< linearAlgebra::blasLapack::real_type< linearAlgebra::blasLapack::scalar_type< ValueTypeBasisData, ValueTypeBasisCoeff > > >virtual
~Hamiltonian()=defaultdftefe::ksdft::Hamiltonian< ValueTypeOperator, memorySpace >virtual