#include <AtomicCenteredNonLocalOperator.h>

Public Member Functions
	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)

void	initialiseOperatorActionOnX (unsigned int kPointIndex)
	Resizes various internal data members and selects the kpoint of interest.

void	initialiseFlattenedDataStructure (unsigned int waveFunctionBlockSize, dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &sphericalFunctionKetTimesVectorParFlattened)
	initialises the multivector object, waveFunctionBlockSize and resizes various internal data members.

void	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)
	calls internal function: initialisePartitioner, initialiseKpoint and computeCMatrixEntries

template<typename ValueTypeSrc>
void	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)
	calls internal function: initialisePartitioner, initialiseKpoint and computeCMatrixEntries

const std::vector< unsigned int > &	getNonlocalElementToCellIdVector () const

unsigned int	getTotalAtomInCurrentProcessor () const

const dftfe::utils::MemoryStorage< dftfe::global_size_type, memorySpace > &	getFlattenedNonLocalCellDofIndexToProcessDofIndexMap () const

unsigned int	getTotalNonLocalElementsInCurrentProcessor () const

unsigned int	getTotalNonLocalEntriesCurrentProcessor () const

unsigned int	getMaxSingleAtomEntries () const

bool	atomSupportInElement (unsigned int iElem) const

unsigned int	getGlobalDofAtomIdSphericalFnPair (const unsigned int atomId, const unsigned int alpha) const

unsigned int	getLocalIdOfDistributedVec (const unsigned int globalId) const

std::vector< unsigned int > &	getNonLocalElemIdToLocalElemIdMap () const

std::vector< unsigned int > &	getAtomWiseNumberCellsInCompactSupport () const

std::vector< unsigned int > &	getAtomWiseNumberCellsAccumulated () const

const std::vector< ValueType > &	getAtomCenteredKpointIndexedSphericalFnQuadValues () const

const std::vector< ValueType > &	getAtomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues () const

const std::map< unsigned int, std::vector< unsigned int > > &	getCellIdToAtomIdsLocalCompactSupportMap () const

const std::vector< unsigned int > &	getNonTrivialSphericalFnsPerCell () const

const std::vector< unsigned int > &	getNonTrivialSphericalFnsCellStartIndex () const

const unsigned int	getTotalNonTrivialSphericalFnsOverAllCells () const

const std::vector< unsigned int > &	getNonTrivialAllCellsSphericalFnAlphaToElemIdMap () const

const std::map< unsigned int, std::vector< unsigned int > > &	getAtomIdToNonTrivialSphericalFnCellStartIndex () const
	Required in configurational forces. Cummulative sphercial Fn Id. The size is numCells in processor.

const std::vector< unsigned int > &	getSphericalFnTimesVectorFlattenedVectorLocalIds () const
	Returns the Flattened vector of sphericalFunctionIDs in order of atomIDs of atoms in processor.

const std::vector< unsigned int > &	getOwnedAtomIdsInCurrentProcessor () const

void	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)
	Computes C^{T}D^{-1}C at the global level for atomId. This is required in PAW.

void	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)
	compute the action of coupling matrix on sphericalFunctionKetTimesVectorParFlattened.

void	copyBackFromDistributedVectorToLocalDataStructure (dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &sphericalFunctionKetTimesVectorParFlattened, const dftfe::utils::MemoryStorage< double, memorySpace > &scalingVector)
	After AllReduce function is called this will copy to the nonLocalOperatorClassDatastructure.

void	applyAllReduceOnCconjtransX (dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &sphericalFunctionKetTimesVectorParFlattened, const bool skipComm=false)
	copies the results from internal member to sphericalFunctionKetTimesVectorParFlattened, on which ghost values are called. crucial operation for completion of the full CconjtranX on all cells

void	applyCconjtransOnX (const ValueType *X, const std::pair< unsigned int, unsigned int > cellRange)
	computes the results of CconjtransX on the cells of interst specied by cellRange

void	applyCconjtransOnX (const dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &X)
	computes the results of CconjtransX on nodal X vector

const ValueType *	getCconjtansXLocalDataStructure (const unsigned int iAtom) const
	Returns the pointer of CTX stored in HOST memory.

void	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)
	completes the VCconjX on nodal vector src. The src vector must have all ghost nodes and constraint nodes updated.

void	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)
	completes the action of CVCconjtranspose on nodal vector src. The src vector must have all ghost nodes and contraint nodes updated.

void	applyCOnVCconjtransX (ValueType *Xout, const std::pair< unsigned int, unsigned int > cellRange)
	adds the result of CVCtX onto Xout for both CPU and GPU calls

void	applyCOnVCconjtransX (dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &Xout)
	adds the result of CVCtX onto Xout for both CPU and GPU calls

std::vector< ValueType >	getCmatrixEntries (int kPointIndex, unsigned int atomId, int iElem) const

bool	atomPresentInCellRange (const std::pair< unsigned int, unsigned int > cellRange) const

void	paddingCouplingMatrix (const std::vector< ValueType > &entries, std::vector< ValueType > &entriesPadded, const CouplingStructure couplingtype)
	Called only for GPU runs where the coupling matrix has to be padded.

const std::vector< ValueType > &	getCmatrixEntriesConjugate (const unsigned int chargeId, const unsigned int iElemComp) const
	Returns C matrix entries for chargeId and it compact support element Id.

const std::vector< ValueType > &	getCmatrixEntriesTranspose (const unsigned int chargeId, const unsigned int iElemComp) const
	Returns C conj matrix entries for chargeId and it compact support element Id.

const std::vector< std::vector< dftfe::utils::MemoryStorage< ValueType, memorySpace > > > &	getGlobalCMatrix () const
	Returns global C matrix of all atoms.

Protected Member Functions
void	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)
	completes the VCconjX on nodal vector src. The src vector must have all ghost nodes and constraint nodes updated.

void	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)
	completes the VCconjX on nodal vector src using global C matrix. The global C matrix mush have been computed before. The src vector must have all ghost nodes and constraint nodes updated.

Protected Attributes
bool	d_AllReduceCompleted

std::vector< double >	d_kPointWeights

std::vector< double >	d_kPointCoordinates

std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > >	d_BLASWrapperPtr

std::shared_ptr< AtomCenteredSphericalFunctionContainer >	d_atomCenteredSphericalFunctionContainer

std::shared_ptr< const utils::mpi::MPIPatternP2P< dftfe::utils::MemorySpace::HOST > >	d_mpiPatternP2P

std::vector< unsigned int >	d_numberCellsForEachAtom

std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, memorySpace > >	d_basisOperatorPtr

std::vector< ValueType >	d_atomCenteredKpointIndexedSphericalFnQuadValues

std::vector< ValueType >	d_atomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues

std::map< unsigned int, std::vector< unsigned int > >	d_cellIdToAtomIdsLocalCompactSupportMap
	map from cell number to set of non local atom ids (local numbering)

std::vector< unsigned int >	d_nonTrivialSphericalFnPerCell
	vector of size num physical cells

std::vector< unsigned int >	d_nonTrivialSphericalFnsCellStartIndex

std::vector< unsigned int >	d_nonTrivialAllCellsSphericalFnAlphaToElemIdMap

std::map< unsigned int, std::vector< unsigned int > >	d_atomIdToNonTrivialSphericalFnCellStartIndex
	map from local nonlocal atomid to vector over cells

unsigned int	d_sumNonTrivialSphericalFnOverAllCells

std::vector< unsigned int >	d_sphericalFnTimesVectorFlattenedVectorLocalIds

std::vector< distributedCPUVec< double > >	d_SphericalFunctionKetTimesVectorPar

std::map< std::pair< unsigned int, unsigned int >, unsigned int >	d_sphericalFunctionIdsNumberingMapCurrentProcess

std::vector< unsigned int >	d_OwnedAtomIdsInCurrentProcessor

dealii::IndexSet	d_locallyOwnedAtomCenteredFnIdsCurrentProcess

dealii::IndexSet	d_ghostAtomCenteredFnIdsCurrentProcess

std::map< std::pair< unsigned int, unsigned int >, unsigned int >	d_AtomCenteredFnIdsNumberingMapCurrentProcess

std::vector< std::vector< std::vector< dftfe::utils::MemoryStorage< ValueType, memorySpace > > > >	d_CMatrixEntries

dealii::ConditionalOStream	pcout

const MPI_Comm	d_mpi_communicator

const unsigned int	d_this_mpi_process

const unsigned int	d_n_mpi_processes

dealii::IndexSet	d_locallyOwnedSphericalFunctionIdsCurrentProcess

dealii::IndexSet	d_ghostSphericalFunctionIdsCurrentProcess

unsigned int	d_totalAtomsInCurrentProc

unsigned int	d_totalNonlocalElems

unsigned int	d_totalNonLocalEntries

unsigned int	d_maxSingleAtomContribution

std::vector< unsigned int >	d_numberCellsAccumNonLocalAtoms

dftfe::utils::MemoryStorage< unsigned int, memorySpace >	d_iElemNonLocalToElemIndexMap

unsigned int	d_numberNodesPerElement

unsigned int	d_locallyOwnedCells

unsigned int	d_numberWaveFunctions

unsigned int	d_kPointIndex

bool	d_memoryOptMode

bool	d_isMallocCalled = false

std::vector< std::vector< std::vector< ValueType > > >	d_CMatrixEntriesConjugate

std::vector< std::vector< std::vector< ValueType > > >	d_CMatrixEntriesTranspose

Private Member Functions
void	initKpoints (const std::vector< double > &kPointWeights, const std::vector< double > &kPointCoordinates)
	stores the d_kpointWeights, d_kpointCoordinates. Other data members regarding are computed from container data object

void	initialisePartitioner ()
	creates the partitioner for the distributed vector based on sparsity patten from sphericalFn container.

void	computeCMatrixEntries (std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > > basisOperationsPtr, const unsigned int quadratureIndex)
	computes the entries in C matrix for CPUs and GPUs. On GPUs the entries are copied to a flattened vector on device memory. Further on GPUs, various maps are created crucial for accessing and padding entries in Cmatrix flattened device.

template<typename ValueTypeSrc>
void	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)

template<typename ValueTypeSrc>
void	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)

void	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)
	computes Global Cmatrix on HOST.

Private Attributes
std::map< unsigned int, dftfe::utils::MemoryStorage< ValueType, dftfe::utils::MemorySpace::HOST > >	d_sphericalFnTimesWavefunMatrix

std::vector< dftfe::global_size_type >	d_flattenedNonLocalCellDofIndexToProcessDofIndexVector

dftfe::utils::MemoryStorage< dftfe::global_size_type, memorySpace >	d_flattenedNonLocalCellDofIndexToProcessDofIndexMap

std::vector< unsigned int >	d_nonlocalElemIdToCellIdVector

bool	d_computeSphericalFnTimesX

bool	d_useGlobalCMatrix

std::vector< unsigned int >	d_atomStartIndexGlobal

unsigned int	d_totalNumSphericalFunctionsGlobal

std::vector< std::vector< dftfe::utils::MemoryStorage< ValueType, memorySpace > > >	d_CMatrixGlobal

std::set< unsigned int >	d_setOfAtomicNumber

std::vector< unsigned int >	d_mapAtomIdToSpeciesIndex

std::vector< unsigned int >	d_mapiAtomToSpeciesIndex

std::vector< dftfe::utils::MemoryStorage< ValueType, memorySpace > >	d_dotProductAtomicWaveInputWaveTemp

std::vector< unsigned int >	d_mapIAtomicNumToDotProd

std::vector< unsigned int >	d_mapiAtomToDotProd

unsigned int	d_totalLocallyOwnedNodes

std::vector< unsigned int >	d_mapiAtomTosphFuncWaveStart

std::map< unsigned int, std::vector< unsigned int > >	d_listOfiAtomInSpecies

Constructor & Destructor Documentation

◆ AtomicCenteredNonLocalOperator()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

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 )

Member Function Documentation

◆ applyAllReduceOnCconjtransX()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::applyAllReduceOnCconjtransX	(	dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &	sphericalFunctionKetTimesVectorParFlattened,
		const bool	skipComm = false )

copies the results from internal member to sphericalFunctionKetTimesVectorParFlattened, on which ghost values are called. crucial operation for completion of the full CconjtranX on all cells

Parameters

[in]	sphericalFunctionKetTimesVectorParFlattened	multivector to store results of CconjtransX which is initiliased using initialiseFlattenedVector call
[in]	skip1	flag for compute-communication overlap in ChFSI on GPUs
[in]	skip2	flag for compute-communication overlap in ChFSI on GPUs

◆ applyCconjtransOnX() [1/2]

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::applyCconjtransOnX ( const dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > & X )

computes the results of CconjtransX on nodal X vector

Parameters

[in] X input X nodal vector elements

◆ applyCconjtransOnX() [2/2]

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::applyCconjtransOnX	(	const ValueType *	X,
		const std::pair< unsigned int, unsigned int >	cellRange )

computes the results of CconjtransX on the cells of interst specied by cellRange

Parameters

[in]	X	input cell level vector
[in]	cellRange	start and end element id in list of nonlocal elements

◆ applyCOnVCconjtransX() [1/2]

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::applyCOnVCconjtransX ( dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > & Xout )

adds the result of CVCtX onto Xout for both CPU and GPU calls

Parameters

[out]	Xout	memoryStorage object of size cellsnumberOfNodexBlockSize. Typical case holds the results of H_{loc}X
[in]	cellRange	start and end element id in list of nonlocal elements

◆ applyCOnVCconjtransX() [2/2]

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::applyCOnVCconjtransX	(	ValueType *	Xout,
		const std::pair< unsigned int, unsigned int >	cellRange )

adds the result of CVCtX onto Xout for both CPU and GPU calls

Parameters

[out]	Xout	memoryStorage object of size cellsnumberOfNodexBlockSize. Typical case holds the results of H_{loc}X
[in]	cellRange	start and end element id in list of nonlocal elements

◆ applyCVCconjtransOnX()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void 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 )

completes the action of CVCconjtranspose on nodal vector src. The src vector must have all ghost nodes and contraint nodes updated.

Parameters

[in]	src	input nodal vector on which operator acts on.
[in]	kPointIndex	kPoint of interst for current operation
[in]	couplingtype	structure of coupling matrix
[in]	couplingMatrix	entires of the coupling matrix V in CVCconjtrans
[in]	sphericalFunctionKetTimesVectorParFlattened	multivector to store results of CconjtransX which is initiliased using initialiseFlattenedVector call
[out]	dst	output nodal vector where the results of the operator is copied into.

◆ applyVCconjtransOnX()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void 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 )

completes the VCconjX on nodal vector src. The src vector must have all ghost nodes and constraint nodes updated.

Parameters

[in]	src	input nodal vector on which operator acts on.
[in]	kPointIndex	kPoint of interest for current operation
[in]	couplingtype	structure of coupling matrix
[in]	couplingMatrix	entries of the coupling matrix V in CVCconjtrans. Ensure the coupling matrix is padded
[out]	sphericalFunctionKetTimesVectorParFlattened	multivector to store results of CconjtransX which is initiliased using initialiseFlattenedVector call

◆ applyVCconjtransOnXCellLevel()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void 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 )

protected

completes the VCconjX on nodal vector src. The src vector must have all ghost nodes and constraint nodes updated.

Parameters

[in]	src	input nodal vector on which operator acts on.
[in]	kPointIndex	kPoint of interest for current operation
[in]	couplingtype	structure of coupling matrix
[in]	couplingMatrix	entries of the coupling matrix V in CVCconjtrans. Ensure the coupling matrix is padded
[out]	sphericalFunctionKetTimesVectorParFlattened	multivector to store results of CconjtransX which is initiliased using initialiseFlattenedVector call

◆ applyVCconjtransOnXUsingGlobalC()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::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 )

protected

completes the VCconjX on nodal vector src using global C matrix. The global C matrix mush have been computed before. The src vector must have all ghost nodes and constraint nodes updated.

Parameters

[in]	src	input nodal vector on which operator acts on.
[in]	kPointIndex	kPoint of interest for current operation
[in]	couplingtype	structure of coupling matrix
[in]	couplingMatrix	entries of the coupling matrix V in CVCconjtrans. Ensure the coupling matrix is padded
[out]	sphericalFunctionKetTimesVectorParFlattened	multivector to store results of CconjtransX which is initiliased using initialiseFlattenedVector call

◆ applyVOnCconjtransX()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::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 )

compute the action of coupling matrix on sphericalFunctionKetTimesVectorParFlattened.

Parameters

[in]	couplingtype	structure of coupling matrix
[in]	couplingMatrix	entires of the coupling matrix V in CVCconjtrans. Ensure that the coupling matrix is padded. Refer to ONCVclass for template
[out]	sphericalFunctionKetTimesVectorParFlattened	multivector to store results of CconjtransX which is initiliased using initialiseFlattenedVector call. The results are stored in sphericalFunctionKetTimesVectorParFlattened or internal data member based on flagCopyResultsToMatrix.
[in]	flagCopyResultsToMatrix	flag to confirm whether to scal the multivector sphericalFunctionKetTimesVectorParFlattened or store results in internal data member.

◆ atomPresentInCellRange()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

bool dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::atomPresentInCellRange ( const std::pair< unsigned int, unsigned int > cellRange ) const

◆ atomSupportInElement()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

bool dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::atomSupportInElement ( unsigned int iElem ) const

◆ computeCconjtransCMatrix()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void 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 )

Computes C^{T}D^{-1}C at the global level for atomId. This is required in PAW.

◆ computeCMatrixEntries()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::computeCMatrixEntries	(	std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, dftfe::utils::MemorySpace::HOST > >	basisOperationsPtr,
		const unsigned int	quadratureIndex )

private

computes the entries in C matrix for CPUs and GPUs. On GPUs the entries are copied to a flattened vector on device memory. Further on GPUs, various maps are created crucial for accessing and padding entries in Cmatrix flattened device.

Parameters

[in]	basisOperationsPtr	HOST FEBasisOperations shared_ptr required to indetify the element ids and quad points
[in]	quadratureIndex	quadrature index for sampling the spherical function. Quadrature Index is used to reinit basisOperationsPtr

◆ computeGlobalCMatrixVector()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::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 )

private

computes Global Cmatrix on HOST.

Parameters

[in]	basisOperationsPtr	HOST FEBasisOperations shared_ptr required to indetify the element ids and quad points
[in]	BLASWrapperHostPtr	HOST BLASWrapper

◆ copyBackFromDistributedVectorToLocalDataStructure()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::copyBackFromDistributedVectorToLocalDataStructure	(	dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &	sphericalFunctionKetTimesVectorParFlattened,
		const dftfe::utils::MemoryStorage< double, memorySpace > &	scalingVector )

After AllReduce function is called this will copy to the nonLocalOperatorClassDatastructure.

◆ copyCMatrixEntries()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

template<typename ValueTypeSrc>

void 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 )

private

◆ copyGlobalCMatrix()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

template<typename ValueTypeSrc>

void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::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 )

private

◆ copyPartitionerKPointsAndComputeCMatrixEntries()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

template<typename ValueTypeSrc>

void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::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 )

calls internal function: initialisePartitioner, initialiseKpoint and computeCMatrixEntries

Parameters

[in]	updateSparsity	flag on whether the sparstiy patten was updated, hence the partitioner is updated.
[in]	kPointWeights	std::vector<double> of size number of kPoints
[out]	kPointCoordinates	std::vector<double> of kPoint coordinates
[in]	basisOperationsPtr	HOST FEBasisOperations shared_ptr required to indetify the element ids and quad points
[in]	BLASWrapperHostPtr	CPU blasWrapperPtr, used for xcopy calls
[in]	quadratureIndex	quadrature index for sampling the spherical function. Quadrature Index is used to reinit basisOperationsPtr
[in]	nonLocalOperatorSrc	The source nonLocalOpertor from where the CMatrix and partitioner is copied. Generally, it is of higher precision.

◆ getAtomCenteredKpointIndexedSphericalFnQuadValues()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

const std::vector< ValueType > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getAtomCenteredKpointIndexedSphericalFnQuadValues ( ) const

◆ getAtomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

const std::vector< ValueType > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getAtomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues ( ) const

◆ getAtomIdToNonTrivialSphericalFnCellStartIndex()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

const std::map< unsigned int, std::vector< unsigned int > > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getAtomIdToNonTrivialSphericalFnCellStartIndex ( ) const

Required in configurational forces. Cummulative sphercial Fn Id. The size is numCells in processor.

◆ getAtomWiseNumberCellsAccumulated()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector< unsigned int > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getAtomWiseNumberCellsAccumulated ( ) const

◆ getAtomWiseNumberCellsInCompactSupport()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector< unsigned int > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getAtomWiseNumberCellsInCompactSupport ( ) const

◆ getCconjtansXLocalDataStructure()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

const ValueType * dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getCconjtansXLocalDataStructure ( const unsigned int iAtom ) const

Returns the pointer of CTX stored in HOST memory.

Parameters

[in] iAtom atomIndex in the list of atoms with support in the current processor. NOTE!! One must be careful here

◆ getCellIdToAtomIdsLocalCompactSupportMap()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

const std::map< unsigned int, std::vector< unsigned int > > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getCellIdToAtomIdsLocalCompactSupportMap ( ) const

◆ getCmatrixEntries()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector< ValueType > dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getCmatrixEntries	(	int	kPointIndex,
		unsigned int	atomId,
		int	iElem ) const

◆ getCmatrixEntriesConjugate()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

const std::vector< ValueType > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getCmatrixEntriesConjugate	(	const unsigned int	chargeId,
		const unsigned int	iElemComp ) const

Returns C matrix entries for chargeId and it compact support element Id.

◆ getCmatrixEntriesTranspose()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

const std::vector< ValueType > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getCmatrixEntriesTranspose	(	const unsigned int	chargeId,
		const unsigned int	iElemComp ) const

Returns C conj matrix entries for chargeId and it compact support element Id.

◆ getFlattenedNonLocalCellDofIndexToProcessDofIndexMap()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

const dftfe::utils::MemoryStorage< dftfe::global_size_type, memorySpace > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getFlattenedNonLocalCellDofIndexToProcessDofIndexMap ( ) const

◆ getGlobalCMatrix()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

const std::vector< std::vector< dftfe::utils::MemoryStorage< ValueType, memorySpace > > > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getGlobalCMatrix ( ) const

Returns global C matrix of all atoms.

◆ getGlobalDofAtomIdSphericalFnPair()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getGlobalDofAtomIdSphericalFnPair	(	const unsigned int	atomId,
		const unsigned int	alpha ) const

◆ getLocalIdOfDistributedVec()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getLocalIdOfDistributedVec ( const unsigned int globalId ) const

◆ getMaxSingleAtomEntries()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getMaxSingleAtomEntries ( ) const

◆ getNonlocalElementToCellIdVector()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

const std::vector< unsigned int > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getNonlocalElementToCellIdVector ( ) const

◆ getNonLocalElemIdToLocalElemIdMap()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector< unsigned int > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getNonLocalElemIdToLocalElemIdMap ( ) const

◆ getNonTrivialAllCellsSphericalFnAlphaToElemIdMap()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

const std::vector< unsigned int > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getNonTrivialAllCellsSphericalFnAlphaToElemIdMap ( ) const

◆ getNonTrivialSphericalFnsCellStartIndex()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

const std::vector< unsigned int > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getNonTrivialSphericalFnsCellStartIndex ( ) const

◆ getNonTrivialSphericalFnsPerCell()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

const std::vector< unsigned int > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getNonTrivialSphericalFnsPerCell ( ) const

◆ getOwnedAtomIdsInCurrentProcessor()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

const std::vector< unsigned int > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getOwnedAtomIdsInCurrentProcessor ( ) const

◆ getSphericalFnTimesVectorFlattenedVectorLocalIds()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

const std::vector< unsigned int > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getSphericalFnTimesVectorFlattenedVectorLocalIds ( ) const

Returns the Flattened vector of sphericalFunctionIDs in order of atomIDs of atoms in processor.

◆ getTotalAtomInCurrentProcessor()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getTotalAtomInCurrentProcessor ( ) const

◆ getTotalNonLocalElementsInCurrentProcessor()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getTotalNonLocalElementsInCurrentProcessor ( ) const

◆ getTotalNonLocalEntriesCurrentProcessor()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getTotalNonLocalEntriesCurrentProcessor ( ) const

◆ getTotalNonTrivialSphericalFnsOverAllCells()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

const unsigned int dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getTotalNonTrivialSphericalFnsOverAllCells ( ) const

◆ initialiseFlattenedDataStructure()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::initialiseFlattenedDataStructure	(	unsigned int	waveFunctionBlockSize,
		dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &	sphericalFunctionKetTimesVectorParFlattened )

initialises the multivector object, waveFunctionBlockSize and resizes various internal data members.

Parameters

[in]	waveFunctionBlockSize	sets the wavefunction block size for the action of the nonlocal operator.
[out]	sphericalFunctionKetTimesVectorParFlattened,the	multivector that is initialised based on blocksize and partitioner.

◆ initialiseOperatorActionOnX()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::initialiseOperatorActionOnX ( unsigned int kPointIndex )

Resizes various internal data members and selects the kpoint of interest.

Parameters

[in] kPointIndex specifies the k-point of interest

◆ initialisePartitioner()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::initialisePartitioner ( )

private

creates the partitioner for the distributed vector based on sparsity patten from sphericalFn container.

Parameters

[in] basisOperationsPtr HOST FEBasisOperations shared_ptr required to indetify the element ids and quad points.

◆ initKpoints()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::initKpoints	(	const std::vector< double > &	kPointWeights,
		const std::vector< double > &	kPointCoordinates )

private

stores the d_kpointWeights, d_kpointCoordinates. Other data members regarding are computed from container data object

Parameters

[in]	kPointWeights	std::vector<double> of size number of kPoints
[out]	kPointCoordinates	std::vector<double> of kPoint coordinates

◆ intitialisePartitionerKPointsAndComputeCMatrixEntries()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::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 )

calls internal function: initialisePartitioner, initialiseKpoint and computeCMatrixEntries

Parameters

[in]	updateSparsity	flag on whether the sparstiy patten was updated, hence the partitioner is updated.
[in]	kPointWeights	std::vector<double> of size number of kPoints
[out]	kPointCoordinates	std::vector<double> of kPoint coordinates
[in]	basisOperationsPtr	HOST FEBasisOperations shared_ptr required to indetify the element ids and quad points
[in]	quadratureIndex	quadrature index for sampling the spherical function. Quadrature Index is used to reinit basisOperationsPtr

◆ paddingCouplingMatrix()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::paddingCouplingMatrix	(	const std::vector< ValueType > &	entries,
		std::vector< ValueType > &	entriesPadded,
		const CouplingStructure	couplingtype )

Called only for GPU runs where the coupling matrix has to be padded.

Parameters

[in]	entries	COupling matrix entries without padding in the atomId order
[out]	entriesPadded	Padding of coupling matrix entries
[in]	couplingtype	Determines the dimension of entriesPadded and the padding mechanism elements

Member Data Documentation

◆ d_AllReduceCompleted

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

bool dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_AllReduceCompleted

protected

◆ d_AtomCenteredFnIdsNumberingMapCurrentProcess

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::map<std::pair<unsigned int, unsigned int>, unsigned int> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_AtomCenteredFnIdsNumberingMapCurrentProcess

protected

◆ d_atomCenteredKpointIndexedSphericalFnQuadValues

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<ValueType> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_atomCenteredKpointIndexedSphericalFnQuadValues

protected

◆ d_atomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<ValueType> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_atomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues

protected

◆ d_atomCenteredSphericalFunctionContainer

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::shared_ptr<AtomCenteredSphericalFunctionContainer> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_atomCenteredSphericalFunctionContainer

protected

◆ d_atomIdToNonTrivialSphericalFnCellStartIndex

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::map<unsigned int, std::vector<unsigned int> > dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_atomIdToNonTrivialSphericalFnCellStartIndex

protected

map from local nonlocal atomid to vector over cells

◆ d_atomStartIndexGlobal

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<unsigned int> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_atomStartIndexGlobal

private

◆ d_basisOperatorPtr

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< dftfe::basis::FEBasisOperations<dataTypes::number, double, memorySpace> > dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_basisOperatorPtr

protected

◆ d_BLASWrapperPtr

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::shared_ptr<dftfe::linearAlgebra::BLASWrapper<memorySpace> > dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_BLASWrapperPtr

protected

◆ d_cellIdToAtomIdsLocalCompactSupportMap

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::map<unsigned int, std::vector<unsigned int> > dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_cellIdToAtomIdsLocalCompactSupportMap

protected

map from cell number to set of non local atom ids (local numbering)

◆ d_CMatrixEntries

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector< std::vector<dftfe::utils::MemoryStorage<ValueType, memorySpace> > > > dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_CMatrixEntries

protected

◆ d_CMatrixEntriesConjugate

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<std::vector<ValueType> > > dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_CMatrixEntriesConjugate

protected

◆ d_CMatrixEntriesTranspose

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<std::vector<std::vector<ValueType> > > dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_CMatrixEntriesTranspose

protected

◆ d_CMatrixGlobal

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector< std::vector<dftfe::utils::MemoryStorage<ValueType, memorySpace> > > dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_CMatrixGlobal

private

◆ d_computeSphericalFnTimesX

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

bool dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_computeSphericalFnTimesX

private

◆ d_dotProductAtomicWaveInputWaveTemp

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<dftfe::utils::MemoryStorage<ValueType, memorySpace> > dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_dotProductAtomicWaveInputWaveTemp

private

◆ d_flattenedNonLocalCellDofIndexToProcessDofIndexMap

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<dftfe::global_size_type, memorySpace> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_flattenedNonLocalCellDofIndexToProcessDofIndexMap

private

◆ d_flattenedNonLocalCellDofIndexToProcessDofIndexVector

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<dftfe::global_size_type> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_flattenedNonLocalCellDofIndexToProcessDofIndexVector

private

◆ d_ghostAtomCenteredFnIdsCurrentProcess

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

dealii::IndexSet dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_ghostAtomCenteredFnIdsCurrentProcess

protected

◆ d_ghostSphericalFunctionIdsCurrentProcess

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

dealii::IndexSet dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_ghostSphericalFunctionIdsCurrentProcess

protected

◆ d_iElemNonLocalToElemIndexMap

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

dftfe::utils::MemoryStorage<unsigned int, memorySpace> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_iElemNonLocalToElemIndexMap

protected

◆ d_isMallocCalled

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

bool dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_isMallocCalled = false

protected

◆ d_kPointCoordinates

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_kPointCoordinates

protected

◆ d_kPointIndex

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_kPointIndex

protected

◆ d_kPointWeights

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<double> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_kPointWeights

protected

◆ d_listOfiAtomInSpecies

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::map<unsigned int, std::vector<unsigned int> > dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_listOfiAtomInSpecies

private

◆ d_locallyOwnedAtomCenteredFnIdsCurrentProcess

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

dealii::IndexSet dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_locallyOwnedAtomCenteredFnIdsCurrentProcess

protected

◆ d_locallyOwnedCells

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_locallyOwnedCells

protected

◆ d_locallyOwnedSphericalFunctionIdsCurrentProcess

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

dealii::IndexSet dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_locallyOwnedSphericalFunctionIdsCurrentProcess

protected

◆ d_mapAtomIdToSpeciesIndex

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<unsigned int> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_mapAtomIdToSpeciesIndex

private

◆ d_mapIAtomicNumToDotProd

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<unsigned int> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_mapIAtomicNumToDotProd

private

◆ d_mapiAtomToDotProd

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<unsigned int> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_mapiAtomToDotProd

private

◆ d_mapiAtomToSpeciesIndex

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<unsigned int> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_mapiAtomToSpeciesIndex

private

◆ d_mapiAtomTosphFuncWaveStart

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<unsigned int> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_mapiAtomTosphFuncWaveStart

private

◆ d_maxSingleAtomContribution

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_maxSingleAtomContribution

protected

◆ d_memoryOptMode

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

bool dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_memoryOptMode

protected

◆ d_mpi_communicator

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

const MPI_Comm dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_mpi_communicator

protected

◆ d_mpiPatternP2P

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::shared_ptr< const utils::mpi::MPIPatternP2P<dftfe::utils::MemorySpace::HOST> > dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_mpiPatternP2P

protected

◆ d_n_mpi_processes

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

const unsigned int dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_n_mpi_processes

protected

◆ d_nonlocalElemIdToCellIdVector

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<unsigned int> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_nonlocalElemIdToCellIdVector

private

◆ d_nonTrivialAllCellsSphericalFnAlphaToElemIdMap

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<unsigned int> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_nonTrivialAllCellsSphericalFnAlphaToElemIdMap

protected

◆ d_nonTrivialSphericalFnPerCell

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<unsigned int> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_nonTrivialSphericalFnPerCell

protected

vector of size num physical cells

◆ d_nonTrivialSphericalFnsCellStartIndex

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<unsigned int> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_nonTrivialSphericalFnsCellStartIndex

protected

vector of size num physical cell with starting index for each cell for the above array

◆ d_numberCellsAccumNonLocalAtoms

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<unsigned int> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_numberCellsAccumNonLocalAtoms

protected

◆ d_numberCellsForEachAtom

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<unsigned int> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_numberCellsForEachAtom

protected

◆ d_numberNodesPerElement

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_numberNodesPerElement

protected

◆ d_numberWaveFunctions

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_numberWaveFunctions

protected

◆ d_OwnedAtomIdsInCurrentProcessor

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<unsigned int> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_OwnedAtomIdsInCurrentProcessor

protected

◆ d_setOfAtomicNumber

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::set<unsigned int> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_setOfAtomicNumber

private

◆ d_sphericalFnTimesVectorFlattenedVectorLocalIds

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<unsigned int> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_sphericalFnTimesVectorFlattenedVectorLocalIds

protected

◆ d_sphericalFnTimesWavefunMatrix

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::map< unsigned int, dftfe::utils::MemoryStorage<ValueType, dftfe::utils::MemorySpace::HOST> > dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_sphericalFnTimesWavefunMatrix

private

◆ d_sphericalFunctionIdsNumberingMapCurrentProcess

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::map<std::pair<unsigned int, unsigned int>, unsigned int> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_sphericalFunctionIdsNumberingMapCurrentProcess

protected

◆ d_SphericalFunctionKetTimesVectorPar

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

std::vector<distributedCPUVec<double> > dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_SphericalFunctionKetTimesVectorPar

protected

◆ d_sumNonTrivialSphericalFnOverAllCells

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_sumNonTrivialSphericalFnOverAllCells

protected

◆ d_this_mpi_process

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

const unsigned int dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_this_mpi_process

protected

◆ d_totalAtomsInCurrentProc

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_totalAtomsInCurrentProc

protected

◆ d_totalLocallyOwnedNodes

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_totalLocallyOwnedNodes

private

◆ d_totalNonlocalElems

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_totalNonlocalElems

protected

◆ d_totalNonLocalEntries

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_totalNonLocalEntries

protected

◆ d_totalNumSphericalFunctionsGlobal

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

unsigned int dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_totalNumSphericalFunctionsGlobal

private

◆ d_useGlobalCMatrix

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

bool dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_useGlobalCMatrix

private

◆ pcout

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>

dealii::ConditionalOStream dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::pcout

protected

The documentation for this class was generated from the following file:

workspace/include/AtomicCenteredNonLocalOperator.h

Public Member Functions

Protected Member Functions

Protected Attributes

Private Member Functions

Private Attributes

Constructor & Destructor Documentation

◆ AtomicCenteredNonLocalOperator()

Member Function Documentation

◆ applyAllReduceOnCconjtransX()

◆ applyCconjtransOnX() [1/2]

◆ applyCconjtransOnX() [2/2]

◆ applyCOnVCconjtransX() [1/2]

◆ applyCOnVCconjtransX() [2/2]

◆ applyCVCconjtransOnX()

◆ applyVCconjtransOnX()

◆ applyVCconjtransOnXCellLevel()

◆ applyVCconjtransOnXUsingGlobalC()

◆ applyVOnCconjtransX()

◆ atomPresentInCellRange()

◆ atomSupportInElement()

◆ computeCconjtransCMatrix()

◆ computeCMatrixEntries()

◆ computeGlobalCMatrixVector()

◆ copyBackFromDistributedVectorToLocalDataStructure()

◆ copyCMatrixEntries()

◆ copyGlobalCMatrix()

◆ copyPartitionerKPointsAndComputeCMatrixEntries()

◆ getAtomCenteredKpointIndexedSphericalFnQuadValues()

◆ getAtomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues()

◆ getAtomIdToNonTrivialSphericalFnCellStartIndex()

◆ getAtomWiseNumberCellsAccumulated()

◆ getAtomWiseNumberCellsInCompactSupport()

◆ getCconjtansXLocalDataStructure()

◆ getCellIdToAtomIdsLocalCompactSupportMap()

◆ getCmatrixEntries()

◆ getCmatrixEntriesConjugate()

◆ getCmatrixEntriesTranspose()

◆ getFlattenedNonLocalCellDofIndexToProcessDofIndexMap()

◆ getGlobalCMatrix()

◆ getGlobalDofAtomIdSphericalFnPair()

◆ getLocalIdOfDistributedVec()

◆ getMaxSingleAtomEntries()

◆ getNonlocalElementToCellIdVector()

◆ getNonLocalElemIdToLocalElemIdMap()

◆ getNonTrivialAllCellsSphericalFnAlphaToElemIdMap()

◆ getNonTrivialSphericalFnsCellStartIndex()

◆ getNonTrivialSphericalFnsPerCell()

◆ getOwnedAtomIdsInCurrentProcessor()

◆ getSphericalFnTimesVectorFlattenedVectorLocalIds()

◆ getTotalAtomInCurrentProcessor()

◆ getTotalNonLocalElementsInCurrentProcessor()

◆ getTotalNonLocalEntriesCurrentProcessor()

◆ getTotalNonTrivialSphericalFnsOverAllCells()

◆ initialiseFlattenedDataStructure()

◆ initialiseOperatorActionOnX()

◆ initialisePartitioner()

◆ initKpoints()

◆ intitialisePartitionerKPointsAndComputeCMatrixEntries()

◆ paddingCouplingMatrix()

Member Data Documentation

◆ d_AllReduceCompleted

◆ d_AtomCenteredFnIdsNumberingMapCurrentProcess

◆ d_atomCenteredKpointIndexedSphericalFnQuadValues

◆ d_atomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues

◆ d_atomCenteredSphericalFunctionContainer

◆ d_atomIdToNonTrivialSphericalFnCellStartIndex

◆ d_atomStartIndexGlobal

◆ d_basisOperatorPtr

◆ d_BLASWrapperPtr

◆ d_cellIdToAtomIdsLocalCompactSupportMap

◆ d_CMatrixEntries

◆ d_CMatrixEntriesConjugate

◆ d_CMatrixEntriesTranspose

◆ d_CMatrixGlobal

◆ d_computeSphericalFnTimesX

◆ d_dotProductAtomicWaveInputWaveTemp

◆ d_flattenedNonLocalCellDofIndexToProcessDofIndexMap

◆ d_flattenedNonLocalCellDofIndexToProcessDofIndexVector

◆ d_ghostAtomCenteredFnIdsCurrentProcess

◆ d_ghostSphericalFunctionIdsCurrentProcess