DFT-EFE
 
Loading...
Searching...
No Matches
dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > Member List

This is the complete list of members for dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >, including all inherited members.

d_atomSphericalDataContainerPSPdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_elpaScaladftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_evaluateEnergyEverySCFdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_feBDEXCHamiltoniandftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_feBMWaveFndftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_freeEnergydftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_groundStateEnergydftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_hamiltonianElectroExcdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_hamitonianElecdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_hamitonianKindftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_hamitonianOperatordftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_hamitonianXCdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_isNlccdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_isOEFEBasisdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_isONCVNonLocPSPdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_isPSPCalculationdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_isResidualChebyshevFilterdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_isSolveddftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_jxwDataHostdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_kohnShamEnergiesdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_ksEigSolvedftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_linAlgOpContextdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_linAlgOpContextHostdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_MContextdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_MInvContextdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_mixingSchemedftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_mpiCommDomaindftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_numElectronsdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_numMaxSCFIterdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_numWantedEigenvaluesdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_pdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_pTotaldftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_rdm1Mixdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_rdm1Spectraldftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_rootCoutdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_SCFToldftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_smearingTemperaturedftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
d_xcTypedftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >private
getFreeEnergy()dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >
getGroundStateEnergy()dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >
HamiltonianPtrVariant typedefdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >
KohnShamDFT(const std::vector< utils::Point > &atomCoordinates, const std::vector< double > &atomCharges, const double &smearedChargeRadius, const size_type numElectrons, const size_type numWantedEigenvalues, const double smearingTemperature, const double fermiEnergyTolerance, const double fracOccupancyTolerance, const double eigenSolveResidualTolerance, const double scfDensityResidualNormTolerance, const size_type maxChebyshevFilterPass, const size_type maxSCFIter, const bool evaluateEnergyEverySCF, const size_type mixingHistory, const double mixingParameter, const bool isAdaptiveAndersonMixingParameter, const atoms::AtomSuperpositionFunction< memorySpace > &atomicElectronicChargeDensityFunction, std::shared_ptr< const basis::FEBasisManager< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, memorySpaceHost, dim > > feBMTotalCharge, std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > > feBMWaveFn, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpaceHost > > feBDTotalChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpaceHost > > feBDNuclearChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpaceHost > > feBDElectronicChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDKineticHamiltonian, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDElectrostaticsHamiltonian, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDEXCHamiltonian, const utils::ScalarSpatialFunctionReal &externalPotentialFunction, const std::string &xcType, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const OpContext &MContextForInv=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), const OpContext &MContext=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), const OpContext &MInvContext=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), bool isResidualChebyshevFilter=true)dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >
KohnShamDFT(const std::vector< utils::Point > &atomCoordinates, const std::vector< double > &atomCharges, const double &smearedChargeRadius, const size_type numElectrons, const size_type numWantedEigenvalues, const double smearingTemperature, const double fermiEnergyTolerance, const double fracOccupancyTolerance, const double eigenSolveResidualTolerance, const double scfDensityResidualNormTolerance, const size_type maxChebyshevFilterPass, const size_type maxSCFIter, const bool evaluateEnergyEverySCF, const size_type mixingHistory, const double mixingParameter, const bool isAdaptiveAndersonMixingParameter, const atoms::AtomSuperpositionFunction< memorySpace > &atomicElectronicChargeDensityFunction, std::shared_ptr< const basis::FEBasisManager< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, memorySpaceHost, dim > > feBMTotalCharge, std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > > feBMWaveFn, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpaceHost > > feBDTotalChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpaceHost > > feBDNuclearChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpaceHost > > feBDElectronicChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpaceHost > > feBDNuclChargeStiffnessMatrixNumSol, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpaceHost > > feBDNuclChargeRhsNumSol, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDKineticHamiltonian, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDElectrostaticsHamiltonian, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDEXCHamiltonian, const utils::ScalarSpatialFunctionReal &externalPotentialFunction, const std::string &xcType, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const OpContext &MContextForInv=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), const OpContext &MContext=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), const OpContext &MInvContext=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), bool isResidualChebyshevFilter=true)dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >
KohnShamDFT(const std::vector< utils::Point > &atomCoordinates, const std::vector< double > &atomCharges, const std::vector< std::string > &atomSymbolVec, const double &smearedChargeRadius, const size_type numElectrons, const size_type numWantedEigenvalues, const double smearingTemperature, const double fermiEnergyTolerance, const double fracOccupancyTolerance, const double eigenSolveResidualTolerance, const double scfDensityResidualNormTolerance, const size_type maxChebyshevFilterPass, const size_type maxSCFIter, const bool evaluateEnergyEverySCF, const size_type mixingHistory, const double mixingParameter, const bool isAdaptiveAndersonMixingParameter, const atoms::AtomSuperpositionFunction< memorySpace > &atomicTotalElectroPotentialFunction, const atoms::AtomSuperpositionFunction< memorySpace > &atomicElectronicChargeDensityFunction, std::shared_ptr< const basis::FEBasisManager< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, memorySpaceHost, dim > > feBMTotalCharge, std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > > feBMWaveFn, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpaceHost > > feBDTotalChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpaceHost > > feBDNuclearChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpaceHost > > feBDElectronicChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDKineticHamiltonian, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDElectrostaticsHamiltonian, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDEXCHamiltonian, const utils::ScalarSpatialFunctionReal &externalPotentialFunction, const std::string &xcType, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const OpContext &MContextForInv=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), const OpContext &MContext=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), const OpContext &MInvContext=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), bool isResidualChebyshevFilter=true, const atoms::TCIADataParams &params=TCIADataDefaults::TCIA_PARAMS)dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >
KohnShamDFT(const std::vector< utils::Point > &atomCoordinates, const std::vector< double > &atomCharges, const std::vector< std::string > &atomSymbolVec, const double &smearedChargeRadius, const size_type numElectrons, const size_type numWantedEigenvalues, const double smearingTemperature, const double fermiEnergyTolerance, const double fracOccupancyTolerance, const double eigenSolveResidualTolerance, const double scfDensityResidualNormTolerance, const size_type maxChebyshevFilterPass, const size_type maxSCFIter, const bool evaluateEnergyEverySCF, const size_type mixingHistory, const double mixingParameter, const bool isAdaptiveAndersonMixingParameter, const atoms::AtomSuperpositionFunction< memorySpace > &atomicElectronicChargeDensityFunction, std::shared_ptr< const basis::FEBasisManager< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, memorySpaceHost, dim > > feBMTotalCharge, std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > > feBMWaveFn, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpaceHost > > feBDTotalChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpaceHost > > feBDNuclearChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpaceHost > > feBDElectronicChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDKineticHamiltonian, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDElectrostaticsHamiltonian, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDEXCHamiltonian, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDAtomCenterNonLocalOperator, const std::map< std::string, std::string > &atomSymbolToPSPFilename, const std::string &xcType, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const OpContext &MContextForInv=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), const OpContext &MContext=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), const OpContext &MInvContext=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), bool isResidualChebyshevFilter=true)dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >
KohnShamDFT(const std::vector< utils::Point > &atomCoordinates, const std::vector< double > &atomCharges, const std::vector< std::string > &atomSymbolVec, const double &smearedChargeRadius, const size_type numElectrons, const size_type numWantedEigenvalues, const double smearingTemperature, const double fermiEnergyTolerance, const double fracOccupancyTolerance, const double eigenSolveResidualTolerance, const double scfDensityResidualNormTolerance, const size_type maxChebyshevFilterPass, const size_type maxSCFIter, const bool evaluateEnergyEverySCF, const size_type mixingHistory, const double mixingParameter, const bool isAdaptiveAndersonMixingParameter, const atoms::AtomSuperpositionFunction< memorySpace > &atomicTotalElectroPotentialFunction, const atoms::AtomSuperpositionFunction< memorySpace > &atomicElectronicChargeDensityFunction, std::shared_ptr< const basis::FEBasisManager< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, memorySpaceHost, dim > > feBMTotalCharge, std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > > feBMWaveFn, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpaceHost > > feBDTotalChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpaceHost > > feBDNuclearChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpaceHost > > feBDElectronicChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDKineticHamiltonian, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDElectrostaticsHamiltonian, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDEXCHamiltonian, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeWaveFunctionBasis, memorySpace > > feBDAtomCenterNonLocalOperator, const std::map< std::string, std::string > &atomSymbolToPSPFilename, const std::string &xcType, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const OpContext &MContextForInv=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), const OpContext &MContext=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), const OpContext &MInvContext=linearAlgebra::IdentityOperatorContext< ValueTypeOperator, ValueTypeOperand, memorySpace >(), bool isResidualChebyshevFilter=true, const atoms::TCIADataParams &params=TCIADataDefaults::TCIA_PARAMS)dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >
OpContext typedefdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >
printTotalInScopeTimings()dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >
RealType typedefdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >
solve()dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >
ValueType typedefdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >
ValueTypeOperand typedefdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >
ValueTypeOperator typedefdftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >
~KohnShamDFT()dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim >