dftfe::KohnShamDFTStandardEigenOperator< memorySpace > Member List

This is the complete list of members for dftfe::KohnShamDFTStandardEigenOperator< memorySpace >, including all inherited members.

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::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::KohnShamDFTStandardEigenOperator< 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::KohnShamDFTStandardEigenOperator< 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::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 >
KohnShamDFTStandardEigenOperator(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::KohnShamDFTStandardEigenOperator< 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)	dftfe::KohnShamDFTStandardEigenOperator< 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::KohnShamDFTStandardEigenOperator< 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::KohnShamDFTStandardEigenOperator< memorySpace >	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