| computeCellHamiltonianMatrix(const bool onlyHPrimePartForFirstOrderDensityMatResponse=false) | dftfe::KohnShamDFTBaseOperator< memorySpace > | |
| computeCellHamiltonianMatrixExtPotContribution() | dftfe::KohnShamDFTBaseOperator< memorySpace > | |
| computeVEff(std::shared_ptr< AuxDensityMatrix< memorySpace > > auxDensityXCRepresentationPtr, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &phiValues, const dftfe::uInt spinIndex=0) | dftfe::KohnShamDFTBaseOperator< memorySpace > | |
| computeVEffExternalPotCorr(const std::map< dealii::CellId, std::vector< double > > &externalPotCorrValues) | dftfe::KohnShamDFTBaseOperator< memorySpace > | |
| computeVEffPrime(std::shared_ptr< AuxDensityMatrix< memorySpace > > auxDensityXCRepresentationPtr, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &rhoPrimeValues, const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &gradRhoPrimeValues, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &phiPrimeValues, const dftfe::uInt spinIndex) | dftfe::KohnShamDFTBaseOperator< memorySpace > | |
| computing_timer | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_basisOperationsPtr | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_basisOperationsPtrHost | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_BLASWrapperPtr | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_cellHamiltonianMatrix | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_cellHamiltonianMatrixExtPot | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_cellHamiltonianMatrixSinglePrec | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_cellsBlockSizeHamiltonianConstruction | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_cellsBlockSizeHX | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_cellWaveFunctionMatrixDst | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_cellWaveFunctionMatrixDstSinglePrec | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_cellWaveFunctionMatrixSrc | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_cellWaveFunctionMatrixSrcSinglePrec | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_densityQuadratureID | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_derExcwithTauTimesinvJacKpointTimesJxW | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_dftParamsPtr | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_dstNonLocalTemp | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_dstNonLocalTempSinglePrec | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_excManagerPtr | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_feOrderPlusOneQuadratureID | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_halfKSquareTimesDerExcwithTauJxW | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_HamiltonianIndex | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_hubbardClassPtr | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_invJacderExcWithSigmaTimesGradRhoJxW | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_invJacinvJacderExcWithTauJxW | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_invJacKPointTimesJxW | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_isExternalPotCorrHamiltonianComputed | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_kPointCoordinates | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_kPointIndex | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_kPointWeights | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_lpspQuadratureID | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_mapNodeIdToProcId | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_mpiCommDomain | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_mpiCommParent | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_nOMPThreads | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_numVectorsInternal | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_pseudopotentialClassPtr | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_pseudopotentialNonLocalOperator | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_pseudopotentialNonLocalOperatorSinglePrec | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_pseudopotentialNonLocalProjectorTimesVectorBlock | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_pseudopotentialNonLocalProjectorTimesVectorBlockSinglePrec | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_spinIndex | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_srcNonLocalTemp | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_srcNonLocalTempSinglePrec | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_tempBlockVectorOverlapInvX | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_tempBlockVectorOverlapInvXSinglePrec | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_useHubbard | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_VeffExtPotJxW | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| d_VeffJxW | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| getInverseSqrtMassVector() | dftfe::KohnShamDFTBaseOperator< memorySpace > | virtual |
| getMPICommunicatorDomain() | dftfe::KohnShamDFTBaseOperator< memorySpace > | virtual |
| getOverloadedConstraintMatrix() const | dftfe::KohnShamDFTBaseOperator< memorySpace > | inlinevirtual |
| getOverloadedConstraintMatrixHost() const | dftfe::KohnShamDFTBaseOperator< memorySpace > | virtual |
| getScratchFEMultivector(const dftfe::uInt numVectors, const dftfe::uInt index) | dftfe::KohnShamDFTBaseOperator< memorySpace > | virtual |
| getScratchFEMultivectorSinglePrec(const dftfe::uInt numVectors, const dftfe::uInt index) | dftfe::KohnShamDFTBaseOperator< memorySpace > | virtual |
| getSqrtMassVector() | dftfe::KohnShamDFTBaseOperator< memorySpace > | virtual |
| HX(dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &src, const double scalarHX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &dst, const bool onlyHPrimePartForFirstOrderDensityMatResponse=false) | dftfe::KohnShamDFTBaseOperator< memorySpace > | virtual |
| HX(dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &src, const double scalarHX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &dst, const bool onlyHPrimePartForFirstOrderDensityMatResponse=false) | dftfe::KohnShamDFTBaseOperator< memorySpace > | virtual |
| HXCheby(dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &src, const double scalarHX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &dst, const bool onlyHPrimePartForFirstOrderDensityMatResponse=false, const bool skip1=false, const bool skip2=false, const bool skip3=false)=0 | dftfe::operatorDFTClass< memorySpace > | pure virtual |
| HXCheby(dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &src, const double scalarHX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &dst, const bool onlyHPrimePartForFirstOrderDensityMatResponse=false, const bool skip1=false, const bool skip2=false, const bool skip3=false)=0 | dftfe::operatorDFTClass< memorySpace > | pure virtual |
| HXWithLowdinOrthonormalisedInput(dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &src, const double scalarHX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &dst, const bool onlyHPrimePartForFirstOrderDensityMatResponse=false) | dftfe::KohnShamDFTBaseOperator< memorySpace > | virtual |
| init(const std::vector< double > &kPointCoordinates, const std::vector< double > &kPointWeights) | dftfe::KohnShamDFTBaseOperator< memorySpace > | virtual |
| inverseMassVectorScaledConstraintsNoneDataInfoPtr | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| inverseSqrtMassVectorScaledConstraintsNoneDataInfoPtr | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| KohnShamDFTBaseOperator(std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > > BLASWrapperPtr, std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, memorySpace > > basisOperationsPtr, std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > basisOperationsPtrHost, std::shared_ptr< dftfe::pseudopotentialBaseClass< dataTypes::number, memorySpace > > pseudopotentialClassPtr, std::shared_ptr< excManager< memorySpace > > excManagerPtr, dftParameters *dftParamsPtr, const dftfe::uInt densityQuadratureID, const dftfe::uInt lpspQuadratureID, const dftfe::uInt feOrderPlusOneQuadratureID, const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain) | dftfe::KohnShamDFTBaseOperator< memorySpace > | |
| n_mpi_processes | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| overlapInverseMatrixTimesX(dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &src, const double scalarOinvX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &dst)=0 | dftfe::operatorDFTClass< memorySpace > | pure virtual |
| overlapInverseMatrixTimesX(dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &src, const double scalarOinvX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector< dataTypes::numberFP32, memorySpace > &dst)=0 | dftfe::operatorDFTClass< memorySpace > | pure virtual |
| overlapMatrixTimesX(dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &src, const double scalarOX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &dst, const bool useApproximateMatrixEntries=true)=0 | dftfe::operatorDFTClass< memorySpace > | pure virtual |
| pcout | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| reinitkPointSpinIndex(const dftfe::uInt kPointIndex, const dftfe::uInt spinIndex) | dftfe::KohnShamDFTBaseOperator< memorySpace > | virtual |
| reinitNumberWavefunctions(const dftfe::uInt numWfc) | dftfe::KohnShamDFTBaseOperator< memorySpace > | virtual |
| resetExtPotHamFlag() | dftfe::KohnShamDFTBaseOperator< memorySpace > | |
| resetKohnShamOp() | dftfe::KohnShamDFTBaseOperator< memorySpace > | |
| setVEff(const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &vKS_quadValues, const dftfe::uInt spinIndex) | dftfe::KohnShamDFTBaseOperator< memorySpace > | |
| setVEffExternalPotCorrToZero() | dftfe::KohnShamDFTBaseOperator< memorySpace > | |
| tempHamMatrixImagBlock | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| tempHamMatrixRealBlock | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| this_mpi_process | dftfe::KohnShamDFTBaseOperator< memorySpace > | protected |
| ~operatorDFTClass() | dftfe::operatorDFTClass< memorySpace > | inlinevirtual |
1.13.2