| computeCellHamiltonianMatrix(const bool onlyHPrimePartForFirstOrderDensityMatResponse=false) | dftfe::KohnShamHamiltonianOperator< memorySpace > | |
| computeCellHamiltonianMatrixExtPotContribution() | dftfe::KohnShamHamiltonianOperator< memorySpace > | |
| computeVEff(std::shared_ptr< AuxDensityMatrix< memorySpace > > auxDensityXCRepresentationPtr, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &phiValues, const unsigned int spinIndex=0) | dftfe::KohnShamHamiltonianOperator< memorySpace > | |
| computeVEffExternalPotCorr(const std::map< dealii::CellId, std::vector< double > > &externalPotCorrValues) | dftfe::KohnShamHamiltonianOperator< 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 unsigned int spinIndex) | dftfe::KohnShamHamiltonianOperator< memorySpace > | |
| computing_timer | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_basisOperationsPtr | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_basisOperationsPtrHost | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_BLASWrapperPtr | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_cellHamiltonianMatrix | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_cellHamiltonianMatrixExtPot | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_cellHamiltonianMatrixSinglePrec | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_cellsBlockSizeHamiltonianConstruction | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_cellsBlockSizeHX | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_cellWaveFunctionMatrixDst | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_cellWaveFunctionMatrixDstSinglePrec | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_cellWaveFunctionMatrixSrc | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_cellWaveFunctionMatrixSrcSinglePrec | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_densityQuadratureID | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_dftParamsPtr | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_dstNonLocalTemp | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_dstNonLocalTempSinglePrec | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_excManagerPtr | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_feOrderPlusOneQuadratureID | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_HamiltonianIndex | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_hubbardClassPtr | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_invJacderExcWithSigmaTimesGradRhoJxW | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_invJacKPointTimesJxW | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_isExternalPotCorrHamiltonianComputed | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_kPointCoordinates | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_kPointIndex | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_kPointWeights | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_lpspQuadratureID | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_mapNodeIdToProcId | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_mpiCommDomain | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_mpiCommParent | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_nOMPThreads | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_numVectorsInternal | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_oncvClassPtr | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_ONCVnonLocalOperator | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_ONCVnonLocalOperatorSinglePrec | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_ONCVNonLocalProjectorTimesVectorBlock | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_ONCVNonLocalProjectorTimesVectorBlockSinglePrec | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_spinIndex | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_srcNonLocalTemp | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_srcNonLocalTempSinglePrec | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_tempBlockVectorOverlapInvX | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_tempBlockVectorOverlapInvXSinglePrec | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_useHubbard | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_VeffExtPotJxW | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| d_VeffJxW | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| getInverseSqrtMassVector() | dftfe::KohnShamHamiltonianOperator< memorySpace > | virtual |
| getMPICommunicatorDomain() | dftfe::KohnShamHamiltonianOperator< memorySpace > | virtual |
| getOverloadedConstraintMatrix() const | dftfe::KohnShamHamiltonianOperator< memorySpace > | inlinevirtual |
| getOverloadedConstraintMatrixHost() const | dftfe::KohnShamHamiltonianOperator< memorySpace > | virtual |
| getScratchFEMultivector(const unsigned int numVectors, const unsigned int index) | dftfe::KohnShamHamiltonianOperator< memorySpace > | virtual |
| getScratchFEMultivectorSinglePrec(const unsigned int numVectors, const unsigned int index) | dftfe::KohnShamHamiltonianOperator< memorySpace > | virtual |
| getSqrtMassVector() | dftfe::KohnShamHamiltonianOperator< 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::KohnShamHamiltonianOperator< memorySpace > | 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, const bool skip1, const bool skip2, const bool skip3) | dftfe::KohnShamHamiltonianOperator< 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) | dftfe::KohnShamHamiltonianOperator< memorySpace > | 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::KohnShamHamiltonianOperator< memorySpace > | virtual |
| init(const std::vector< double > &kPointCoordinates, const std::vector< double > &kPointWeights) | dftfe::KohnShamHamiltonianOperator< memorySpace > | virtual |
| inverseMassVectorScaledConstraintsNoneDataInfoPtr | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| inverseSqrtMassVectorScaledConstraintsNoneDataInfoPtr | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| KohnShamHamiltonianOperator(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::oncvClass< dataTypes::number, memorySpace > > oncvClassPtr, std::shared_ptr< excManager< memorySpace > > excManagerPtr, dftParameters *dftParamsPtr, const unsigned int densityQuadratureID, const unsigned int lpspQuadratureID, const unsigned int feOrderPlusOneQuadratureID, const MPI_Comm &mpi_comm_parent, const MPI_Comm &mpi_comm_domain) | dftfe::KohnShamHamiltonianOperator< memorySpace > | |
| n_mpi_processes | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| overlapInverseMatrixTimesX(dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &src, const double scalarOinvX, const double scalarY, const double scalarX, dftfe::linearAlgebra::MultiVector< dataTypes::number, memorySpace > &dst) | dftfe::KohnShamHamiltonianOperator< memorySpace > | 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) | dftfe::KohnShamHamiltonianOperator< memorySpace > | 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) | dftfe::KohnShamHamiltonianOperator< memorySpace > | virtual |
| pcout | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| reinitkPointSpinIndex(const unsigned int kPointIndex, const unsigned int spinIndex) | dftfe::KohnShamHamiltonianOperator< memorySpace > | virtual |
| reinitNumberWavefunctions(const unsigned int numWfc) | dftfe::KohnShamHamiltonianOperator< memorySpace > | virtual |
| resetExtPotHamFlag() | dftfe::KohnShamHamiltonianOperator< memorySpace > | |
| resetKohnShamOp() | dftfe::KohnShamHamiltonianOperator< memorySpace > | |
| setVEff(const std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &vKS_quadValues, const unsigned int spinIndex) | dftfe::KohnShamHamiltonianOperator< memorySpace > | |
| setVEffExternalPotCorrToZero() | dftfe::KohnShamHamiltonianOperator< memorySpace > | |
| tempHamMatrixImagBlock | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| tempHamMatrixRealBlock | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| this_mpi_process | dftfe::KohnShamHamiltonianOperator< memorySpace > | private |
| ~operatorDFTClass() | dftfe::operatorDFTClass< memorySpace > | inlinevirtual |
1.13.2