| d_densCalc | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_densityInQuadValues | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_densityOutQuadValues | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_densityResidualQuadValues | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_evaluateEnergyEverySCF | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_feBDEXCHamiltonian | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_feBMWaveFn | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_groundStateEnergy | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_hamiltonianElectroExc | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_hamitonianElec | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_hamitonianKin | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_hamitonianOperator | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_hamitonianXC | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_isAdaptiveAndersonMixingParameter | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_isOEFEBasis | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_isPSPCalculation | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_isResidualChebyshevFilter | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_isSolved | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_jxwDataHost | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_kohnShamEnergies | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_kohnShamWaveFunctions | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_ksEigSolve | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_lanczosGuess | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_linAlgOpContext | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_MContext | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_MInvContext | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_mixingHistory | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_mixingParameter | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_mixingScheme | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_mpiCommDomain | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_numElectrons | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_numMaxSCFIter | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_numWantedEigenvalues | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_occupation | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_p | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_rootCout | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_SCFTol | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| d_waveFunctionSubspaceGuess | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | private |
| getGroundStateEnergy() | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | |
| HamiltonianPtrVariant typedef | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | |
| KohnShamDFT(const std::vector< utils::Point > &atomCoordinates, const std::vector< double > &atomCharges, const std::vector< 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 quadrature::QuadratureValuesContainer< RealType, memorySpace > &electronChargeDensityInput, std::shared_ptr< const basis::FEBasisManager< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, memorySpace, dim > > feBMTotalCharge, std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > > feBMWaveFn, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > > feBDTotalChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > > feBDNuclearChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > > 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, 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< 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 quadrature::QuadratureValuesContainer< RealType, memorySpace > &electronChargeDensityInput, std::shared_ptr< const basis::FEBasisManager< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, memorySpace, dim > > feBMTotalCharge, std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > > feBMWaveFn, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > > feBDTotalChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > > feBDNuclearChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > > feBDElectronicChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > > feBDNuclChargeStiffnessMatrixNumSol, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > > 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, 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< 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 quadrature::QuadratureValuesContainer< RealType, memorySpace > &electronChargeDensityInput, const quadrature::QuadratureValuesContainer< ValueTypeElectrostaticsCoeff, memorySpace > &atomicTotalElecPotNuclearQuad, const quadrature::QuadratureValuesContainer< ValueTypeElectrostaticsCoeff, memorySpace > &atomicTotalElecPotElectronicQuad, std::shared_ptr< const basis::FEBasisManager< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, memorySpace, dim > > feBMTotalCharge, std::shared_ptr< const basis::FEBasisManager< ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > > feBMWaveFn, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > > feBDTotalChargeStiffnessMatrix, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > > feBDNuclearChargeRhs, std::shared_ptr< const basis::FEBasisDataStorage< ValueTypeElectrostaticsBasis, memorySpace > > 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, 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 > | |
| OpContext typedef | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | |
| RealType typedef | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | |
| solve() | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | |
| ValueType typedef | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | |
| ValueTypeOperand typedef | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | |
| ValueTypeOperator typedef | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | |
| ~KohnShamDFT()=default | dftefe::ksdft::KohnShamDFT< ValueTypeElectrostaticsCoeff, ValueTypeElectrostaticsBasis, ValueTypeWaveFunctionCoeff, ValueTypeWaveFunctionBasis, memorySpace, dim > | |
1.9.5