dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace > Member List

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

applyAllReduceOnCconjtransX(dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &sphericalFunctionKetTimesVectorParFlattened, const bool skipComm=false)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
applyCconjtransOnX(const ValueType *X, const std::pair< unsigned int, unsigned int > cellRange)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
applyCconjtransOnX(const dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &X)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
applyCOnVCconjtransX(ValueType *Xout, const std::pair< unsigned int, unsigned int > cellRange)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
applyCOnVCconjtransX(dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &Xout)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
applyCVCconjtransOnX(const dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &src, const unsigned int kPointIndex, const CouplingStructure couplingtype, const dftfe::utils::MemoryStorage< ValueType, memorySpace > &couplingMatrix, dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &sphericalFunctionKetTimesVectorParFlattened, dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &dst)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
applyVCconjtransOnX(const dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &src, const unsigned int kPointIndex, const CouplingStructure couplingtype, const dftfe::utils::MemoryStorage< ValueType, memorySpace > &couplingMatrix, dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &sphericalFunctionKetTimesVectorParFlattened, const bool flagScaleInternalMatrix=false)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
applyVCconjtransOnXCellLevel(const dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &src, const unsigned int kPointIndex, const CouplingStructure couplingtype, const dftfe::utils::MemoryStorage< ValueType, memorySpace > &couplingMatrix, dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &sphericalFunctionKetTimesVectorParFlattened, const bool flagScaleInternalMatrix=false)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
applyVCconjtransOnXUsingGlobalC(const dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &src, const unsigned int kPointIndex, const CouplingStructure couplingtype, const dftfe::utils::MemoryStorage< ValueType, memorySpace > &couplingMatrix, dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &sphericalFunctionKetTimesVectorParFlattened, const bool flagScaleInternalMatrix=false)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
applyVOnCconjtransX(const CouplingStructure couplingtype, const dftfe::utils::MemoryStorage< ValueType, memorySpace > &couplingMatrix, dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &sphericalFunctionKetTimesVectorParFlattened, const bool flagCopyResultsToMatrix=true, const unsigned int kPointIndex=0)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
AtomicCenteredNonLocalOperator(std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > > BLASWrapperPtr, std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, memorySpace > > basisOperatorPtr, std::shared_ptr< AtomCenteredSphericalFunctionContainer > atomCenteredSphericalFunctionContainer, const MPI_Comm &mpi_comm_parent, const bool memOptMode=false, const bool computeSphericalFnTimesX=true, const bool useGlobalCMatrix=false)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
atomPresentInCellRange(const std::pair< unsigned int, unsigned int > cellRange) const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
atomSupportInElement(unsigned int iElem) const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
computeCconjtransCMatrix(const unsigned int atomId, std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > BLASWrapperPtr, const dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > &Dinverse, dftfe::utils::MemoryStorage< ValueType, dftfe::utils::MemorySpace::HOST > PconjtransposePmatrix)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
computeCMatrixEntries(std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > basisOperationsPtr, const unsigned int quadratureIndex)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
computeGlobalCMatrixVector(std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > basisOperationsPtr, std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > BLASWrapperHostPtr)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
copyBackFromDistributedVectorToLocalDataStructure(dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &sphericalFunctionKetTimesVectorParFlattened, const dftfe::utils::MemoryStorage< double, memorySpace > &scalingVector)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
copyCMatrixEntries(const std::shared_ptr< AtomicCenteredNonLocalOperator< ValueTypeSrc, memorySpace > > nonLocalOperatorSrc, std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > basisOperationsPtr, const unsigned int quadratureIndex)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
copyGlobalCMatrix(const std::shared_ptr< AtomicCenteredNonLocalOperator< ValueTypeSrc, memorySpace > > nonLocalOperatorSrc, std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > basisOperationsPtr, const unsigned int quadratureIndex)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
copyPartitionerKPointsAndComputeCMatrixEntries(const bool updateSparsity, const std::vector< double > &kPointWeights, const std::vector< double > &kPointCoordinates, std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > basisOperationsPtr, std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > BLASWrapperHostPtr, const unsigned int quadratureIndex, const std::shared_ptr< AtomicCenteredNonLocalOperator< ValueTypeSrc, memorySpace > > nonLocalOperatorSrc)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
d_AllReduceCompleted	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_AtomCenteredFnIdsNumberingMapCurrentProcess	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_atomCenteredKpointIndexedSphericalFnQuadValues	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_atomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_atomCenteredSphericalFunctionContainer	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_atomIdToNonTrivialSphericalFnCellStartIndex	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_atomStartIndexGlobal	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
d_basisOperatorPtr	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_BLASWrapperPtr	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_cellIdToAtomIdsLocalCompactSupportMap	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_CMatrixEntries	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_CMatrixEntriesConjugate	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_CMatrixEntriesTranspose	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_CMatrixGlobal	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
d_computeSphericalFnTimesX	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
d_dotProductAtomicWaveInputWaveTemp	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
d_flattenedNonLocalCellDofIndexToProcessDofIndexMap	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
d_flattenedNonLocalCellDofIndexToProcessDofIndexVector	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
d_ghostAtomCenteredFnIdsCurrentProcess	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_ghostSphericalFunctionIdsCurrentProcess	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_iElemNonLocalToElemIndexMap	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_isMallocCalled	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_kPointCoordinates	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_kPointIndex	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_kPointWeights	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_listOfiAtomInSpecies	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
d_locallyOwnedAtomCenteredFnIdsCurrentProcess	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_locallyOwnedCells	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_locallyOwnedSphericalFunctionIdsCurrentProcess	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_mapAtomIdToSpeciesIndex	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
d_mapIAtomicNumToDotProd	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
d_mapiAtomToDotProd	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
d_mapiAtomToSpeciesIndex	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
d_mapiAtomTosphFuncWaveStart	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
d_maxSingleAtomContribution	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_memoryOptMode	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_mpi_communicator	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_mpiPatternP2P	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_n_mpi_processes	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_nonlocalElemIdToCellIdVector	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
d_nonTrivialAllCellsSphericalFnAlphaToElemIdMap	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_nonTrivialSphericalFnPerCell	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_nonTrivialSphericalFnsCellStartIndex	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_numberCellsAccumNonLocalAtoms	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_numberCellsForEachAtom	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_numberNodesPerElement	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_numberWaveFunctions	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_OwnedAtomIdsInCurrentProcessor	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_setOfAtomicNumber	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
d_sphericalFnTimesVectorFlattenedVectorLocalIds	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_sphericalFnTimesWavefunMatrix	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
d_sphericalFunctionIdsNumberingMapCurrentProcess	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_SphericalFunctionKetTimesVectorPar	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_sumNonTrivialSphericalFnOverAllCells	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_this_mpi_process	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_totalAtomsInCurrentProc	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_totalLocallyOwnedNodes	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
d_totalNonlocalElems	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_totalNonLocalEntries	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected
d_totalNumSphericalFunctionsGlobal	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
d_useGlobalCMatrix	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
getAtomCenteredKpointIndexedSphericalFnQuadValues() const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getAtomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues() const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getAtomIdToNonTrivialSphericalFnCellStartIndex() const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getAtomWiseNumberCellsAccumulated() const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getAtomWiseNumberCellsInCompactSupport() const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getCconjtansXLocalDataStructure(const unsigned int iAtom) const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getCellIdToAtomIdsLocalCompactSupportMap() const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getCmatrixEntries(int kPointIndex, unsigned int atomId, int iElem) const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getCmatrixEntriesConjugate(const unsigned int chargeId, const unsigned int iElemComp) const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getCmatrixEntriesTranspose(const unsigned int chargeId, const unsigned int iElemComp) const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getFlattenedNonLocalCellDofIndexToProcessDofIndexMap() const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getGlobalCMatrix() const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getGlobalDofAtomIdSphericalFnPair(const unsigned int atomId, const unsigned int alpha) const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getLocalIdOfDistributedVec(const unsigned int globalId) const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getMaxSingleAtomEntries() const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getNonlocalElementToCellIdVector() const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getNonLocalElemIdToLocalElemIdMap() const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getNonTrivialAllCellsSphericalFnAlphaToElemIdMap() const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getNonTrivialSphericalFnsCellStartIndex() const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getNonTrivialSphericalFnsPerCell() const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getOwnedAtomIdsInCurrentProcessor() const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getSphericalFnTimesVectorFlattenedVectorLocalIds() const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getTotalAtomInCurrentProcessor() const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getTotalNonLocalElementsInCurrentProcessor() const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getTotalNonLocalEntriesCurrentProcessor() const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
getTotalNonTrivialSphericalFnsOverAllCells() const	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
initialiseFlattenedDataStructure(unsigned int waveFunctionBlockSize, dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &sphericalFunctionKetTimesVectorParFlattened)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
initialiseOperatorActionOnX(unsigned int kPointIndex)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
initialisePartitioner()	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
initKpoints(const std::vector< double > &kPointWeights, const std::vector< double > &kPointCoordinates)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	private
intitialisePartitionerKPointsAndComputeCMatrixEntries(const bool updateSparsity, const std::vector< double > &kPointWeights, const std::vector< double > &kPointCoordinates, std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > basisOperationsPtr, std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > BLASWrapperHostPtr, const unsigned int quadratureIndex)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
paddingCouplingMatrix(const std::vector< ValueType > &entries, std::vector< ValueType > &entriesPadded, const CouplingStructure couplingtype)	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >
pcout	dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >	protected