DFT-FE 1.1.0-pre
Density Functional Theory With Finite-Elements
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Public Member Functions | Protected Member Functions | Protected Attributes | Private Member Functions | Private Attributes | List of all members
dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace > Class Template Reference

#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 (dftfe::uInt kPointIndex)
 Resizes various internal data members and selects the kpoint of interest.
 
void initialiseFlattenedDataStructure (dftfe::uInt 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 dftfe::uInt 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 dftfe::uInt quadratureIndex, const std::shared_ptr< AtomicCenteredNonLocalOperator< ValueTypeSrc, memorySpace > > nonLocalOperatorSrc)
 calls internal function: initialisePartitioner, initialiseKpoint and computeCMatrixEntries
 
const std::vector< dftfe::uInt > & getNonlocalElementToCellIdVector () const
 
dftfe::uInt getTotalAtomInCurrentProcessor () const
 
const dftfe::utils::MemoryStorage< dftfe::uInt, memorySpace > & getFlattenedNonLocalCellDofIndexToProcessDofIndexMap () const
 
dftfe::uInt getTotalNonLocalElementsInCurrentProcessor () const
 
dftfe::uInt getTotalNonLocalEntriesCurrentProcessor () const
 
dftfe::uInt getMaxSingleAtomEntries () const
 
bool atomSupportInElement (dftfe::uInt iElem) const
 
dftfe::uInt getGlobalDofAtomIdSphericalFnPair (const dftfe::uInt atomId, const dftfe::uInt alpha) const
 
dftfe::uInt getLocalIdOfDistributedVec (const dftfe::uInt globalId) const
 
std::vector< dftfe::uInt > & getNonLocalElemIdToLocalElemIdMap () const
 
std::vector< dftfe::uInt > & getAtomWiseNumberCellsInCompactSupport () const
 
std::vector< dftfe::uInt > & getAtomWiseNumberCellsAccumulated () const
 
const std::vector< ValueType > & getAtomCenteredKpointIndexedSphericalFnQuadValues () const
 
const std::vector< ValueType > & getAtomCenteredKpointTimesSphericalFnTimesDistFromAtomQuadValues () const
 
const std::map< dftfe::uInt, std::vector< dftfe::uInt > > & getCellIdToAtomIdsLocalCompactSupportMap () const
 
const std::vector< dftfe::uInt > & getNonTrivialSphericalFnsPerCell () const
 
const std::vector< dftfe::uInt > & getNonTrivialSphericalFnsCellStartIndex () const
 
const dftfe::uInt getTotalNonTrivialSphericalFnsOverAllCells () const
 
const std::vector< dftfe::uInt > & getNonTrivialAllCellsSphericalFnAlphaToElemIdMap () const
 
const std::map< dftfe::uInt, std::vector< dftfe::uInt > > & getAtomIdToNonTrivialSphericalFnCellStartIndex () const
 Required in configurational forces. Cummulative sphercial Fn Id. The size is numCells in processor.
 
const std::vector< dftfe::uInt > & getSphericalFnTimesVectorFlattenedVectorLocalIds () const
 Returns the Flattened vector of sphericalFunctionIDs in order of atomIDs of atoms in processor.
 
const std::vector< dftfe::uInt > & getOwnedAtomIdsInCurrentProcessor () const
 
void computeCconjtransCMatrix (const dftfe::uInt 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 dftfe::uInt 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< dftfe::uInt, dftfe::uInt > 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 dftfe::uInt iAtom) const
 Returns the pointer of CTX stored in HOST memory.
 
void applyVCconjtransOnX (const dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > &src, const dftfe::uInt 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 dftfe::uInt 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< dftfe::uInt, dftfe::uInt > 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 (dftfe::Int kPointIndex, dftfe::uInt atomId, dftfe::Int iElem) const
 
bool atomPresentInCellRange (const std::pair< dftfe::uInt, dftfe::uInt > 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 dftfe::uInt chargeId, const dftfe::uInt iElemComp) const
 Returns C matrix entries for chargeId and it compact support element Id.
 
const std::vector< ValueType > & getCmatrixEntriesTranspose (const dftfe::uInt chargeId, const dftfe::uInt 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 dftfe::uInt 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 dftfe::uInt 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< dftfe::uInt > 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< dftfe::uInt, std::vector< dftfe::uInt > > d_cellIdToAtomIdsLocalCompactSupportMap
 map from cell number to set of non local atom ids (local numbering)
 
std::vector< dftfe::uInt > d_nonTrivialSphericalFnPerCell
 vector of size num physical cells
 
std::vector< dftfe::uInt > d_nonTrivialSphericalFnsCellStartIndex
 
std::vector< dftfe::uInt > d_nonTrivialAllCellsSphericalFnAlphaToElemIdMap
 
std::map< dftfe::uInt, std::vector< dftfe::uInt > > d_atomIdToNonTrivialSphericalFnCellStartIndex
 map from local nonlocal atomid to vector over cells
 
dftfe::uInt d_sumNonTrivialSphericalFnOverAllCells
 
std::vector< dftfe::uInt > d_sphericalFnTimesVectorFlattenedVectorLocalIds
 
std::vector< distributedCPUVec< double > > d_SphericalFunctionKetTimesVectorPar
 
std::map< std::pair< dftfe::uInt, dftfe::uInt >, dftfe::uInt > d_sphericalFunctionIdsNumberingMapCurrentProcess
 
std::vector< dftfe::uInt > d_OwnedAtomIdsInCurrentProcessor
 
dealii::IndexSet d_locallyOwnedAtomCenteredFnIdsCurrentProcess
 
dealii::IndexSet d_ghostAtomCenteredFnIdsCurrentProcess
 
std::map< std::pair< dftfe::uInt, dftfe::uInt >, dftfe::uInt > 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 dftfe::uInt d_this_mpi_process
 
const dftfe::uInt d_n_mpi_processes
 
dealii::IndexSet d_locallyOwnedSphericalFunctionIdsCurrentProcess
 
dealii::IndexSet d_ghostSphericalFunctionIdsCurrentProcess
 
dftfe::uInt d_totalAtomsInCurrentProc
 
dftfe::uInt d_totalNonlocalElems
 
dftfe::uInt d_totalNonLocalEntries
 
dftfe::uInt d_maxSingleAtomContribution
 
std::vector< dftfe::uInt > d_numberCellsAccumNonLocalAtoms
 
dftfe::utils::MemoryStorage< dftfe::uInt, memorySpace > d_iElemNonLocalToElemIndexMap
 
dftfe::uInt d_numberNodesPerElement
 
dftfe::uInt d_locallyOwnedCells
 
dftfe::uInt d_numberWaveFunctions
 
dftfe::uInt 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 dftfe::uInt 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 dftfe::uInt 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 dftfe::uInt 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< dftfe::uInt, dftfe::utils::MemoryStorage< ValueType, dftfe::utils::MemorySpace::HOST > > d_sphericalFnTimesWavefunMatrix
 
std::vector< dftfe::uInt > d_flattenedNonLocalCellDofIndexToProcessDofIndexVector
 
dftfe::utils::MemoryStorage< dftfe::uInt, memorySpace > d_flattenedNonLocalCellDofIndexToProcessDofIndexMap
 
std::vector< dftfe::uInt > d_nonlocalElemIdToCellIdVector
 
bool d_computeSphericalFnTimesX
 
bool d_useGlobalCMatrix
 
std::vector< dftfe::uInt > d_atomStartIndexGlobal
 
dftfe::uInt d_totalNumSphericalFunctionsGlobal
 
std::vector< std::vector< dftfe::utils::MemoryStorage< ValueType, memorySpace > > > d_CMatrixGlobal
 
std::set< dftfe::uInt > d_setOfAtomicNumber
 
std::vector< dftfe::uInt > d_mapAtomIdToSpeciesIndex
 
std::vector< dftfe::uInt > d_mapiAtomToSpeciesIndex
 
std::vector< dftfe::utils::MemoryStorage< ValueType, memorySpace > > d_dotProductAtomicWaveInputWaveTemp
 
std::vector< dftfe::uInt > d_mapIAtomicNumToDotProd
 
std::vector< dftfe::uInt > d_mapiAtomToDotProd
 
dftfe::uInt d_totalLocallyOwnedNodes
 
std::vector< dftfe::uInt > d_mapiAtomTosphFuncWaveStart
 
std::map< dftfe::uInt, std::vector< dftfe::uInt > > 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]sphericalFunctionKetTimesVectorParFlattenedmultivector to store results of CconjtransX which is initiliased using initialiseFlattenedVector call
[in]skip1flag for compute-communication overlap in ChFSI on GPUs
[in]skip2flag 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]Xinput 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< dftfe::uInt, dftfe::uInt > cellRange )

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

Parameters
[in]Xinput cell level vector
[in]cellRangestart 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]XoutmemoryStorage object of size cells*numberOfNodex*BlockSize. Typical case holds the results of H_{loc}X
[in]cellRangestart 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< dftfe::uInt, dftfe::uInt > cellRange )

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

Parameters
[out]XoutmemoryStorage object of size cells*numberOfNodex*BlockSize. Typical case holds the results of H_{loc}X
[in]cellRangestart 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 dftfe::uInt 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]srcinput nodal vector on which operator acts on.
[in]kPointIndexkPoint of interst for current operation
[in]couplingtypestructure of coupling matrix
[in]couplingMatrixentires of the coupling matrix V in CVCconjtrans
[in]sphericalFunctionKetTimesVectorParFlattenedmultivector to store results of CconjtransX which is initiliased using initialiseFlattenedVector call
[out]dstoutput 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 dftfe::uInt 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]srcinput nodal vector on which operator acts on.
[in]kPointIndexkPoint of interest for current operation
[in]couplingtypestructure of coupling matrix
[in]couplingMatrixentries of the coupling matrix V in CVCconjtrans. Ensure the coupling matrix is padded
[out]sphericalFunctionKetTimesVectorParFlattenedmultivector 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 dftfe::uInt 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]srcinput nodal vector on which operator acts on.
[in]kPointIndexkPoint of interest for current operation
[in]couplingtypestructure of coupling matrix
[in]couplingMatrixentries of the coupling matrix V in CVCconjtrans. Ensure the coupling matrix is padded
[out]sphericalFunctionKetTimesVectorParFlattenedmultivector 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 dftfe::uInt 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]srcinput nodal vector on which operator acts on.
[in]kPointIndexkPoint of interest for current operation
[in]couplingtypestructure of coupling matrix
[in]couplingMatrixentries of the coupling matrix V in CVCconjtrans. Ensure the coupling matrix is padded
[out]sphericalFunctionKetTimesVectorParFlattenedmultivector 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 dftfe::uInt kPointIndex = 0 )

compute the action of coupling matrix on sphericalFunctionKetTimesVectorParFlattened.

Parameters
[in]couplingtypestructure of coupling matrix
[in]couplingMatrixentires of the coupling matrix V in CVCconjtrans. Ensure that the coupling matrix is padded. Refer to ONCVclass for template
[out]sphericalFunctionKetTimesVectorParFlattenedmultivector 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]flagCopyResultsToMatrixflag 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< dftfe::uInt, dftfe::uInt > cellRange) const

◆ atomSupportInElement()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
bool dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::atomSupportInElement ( dftfe::uInt iElem) const

◆ computeCconjtransCMatrix()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::computeCconjtransCMatrix ( const dftfe::uInt 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 dftfe::uInt 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]basisOperationsPtrHOST FEBasisOperations shared_ptr required to indetify the element ids and quad points
[in]quadratureIndexquadrature 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]basisOperationsPtrHOST FEBasisOperations shared_ptr required to indetify the element ids and quad points
[in]BLASWrapperHostPtrHOST 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 dftfe::uInt 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 dftfe::uInt 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 dftfe::uInt quadratureIndex,
const std::shared_ptr< AtomicCenteredNonLocalOperator< ValueTypeSrc, memorySpace > > nonLocalOperatorSrc )

calls internal function: initialisePartitioner, initialiseKpoint and computeCMatrixEntries

Parameters
[in]updateSparsityflag on whether the sparstiy patten was updated, hence the partitioner is updated.
[in]kPointWeightsstd::vector<double> of size number of kPoints
[out]kPointCoordinatesstd::vector<double> of kPoint coordinates
[in]basisOperationsPtrHOST FEBasisOperations shared_ptr required to indetify the element ids and quad points
[in]BLASWrapperHostPtrCPU blasWrapperPtr, used for xcopy calls
[in]quadratureIndexquadrature index for sampling the spherical function. Quadrature Index is used to reinit basisOperationsPtr
[in]nonLocalOperatorSrcThe 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< dftfe::uInt, std::vector< dftfe::uInt > > & 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< dftfe::uInt > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getAtomWiseNumberCellsAccumulated ( ) const

◆ getAtomWiseNumberCellsInCompactSupport()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector< dftfe::uInt > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getAtomWiseNumberCellsInCompactSupport ( ) const

◆ getCconjtansXLocalDataStructure()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
const ValueType * dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getCconjtansXLocalDataStructure ( const dftfe::uInt iAtom) const

Returns the pointer of CTX stored in HOST memory.

Parameters
[in]iAtomatomIndex 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< dftfe::uInt, std::vector< dftfe::uInt > > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getCellIdToAtomIdsLocalCompactSupportMap ( ) const

◆ getCmatrixEntries()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector< ValueType > dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getCmatrixEntries ( dftfe::Int kPointIndex,
dftfe::uInt atomId,
dftfe::Int iElem ) const

◆ getCmatrixEntriesConjugate()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
const std::vector< ValueType > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getCmatrixEntriesConjugate ( const dftfe::uInt chargeId,
const dftfe::uInt 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 dftfe::uInt chargeId,
const dftfe::uInt 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::uInt, 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>
dftfe::uInt dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getGlobalDofAtomIdSphericalFnPair ( const dftfe::uInt atomId,
const dftfe::uInt alpha ) const

◆ getLocalIdOfDistributedVec()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getLocalIdOfDistributedVec ( const dftfe::uInt globalId) const

◆ getMaxSingleAtomEntries()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getMaxSingleAtomEntries ( ) const

◆ getNonlocalElementToCellIdVector()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
const std::vector< dftfe::uInt > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getNonlocalElementToCellIdVector ( ) const

◆ getNonLocalElemIdToLocalElemIdMap()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector< dftfe::uInt > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getNonLocalElemIdToLocalElemIdMap ( ) const

◆ getNonTrivialAllCellsSphericalFnAlphaToElemIdMap()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
const std::vector< dftfe::uInt > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getNonTrivialAllCellsSphericalFnAlphaToElemIdMap ( ) const

◆ getNonTrivialSphericalFnsCellStartIndex()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
const std::vector< dftfe::uInt > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getNonTrivialSphericalFnsCellStartIndex ( ) const

◆ getNonTrivialSphericalFnsPerCell()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
const std::vector< dftfe::uInt > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getNonTrivialSphericalFnsPerCell ( ) const

◆ getOwnedAtomIdsInCurrentProcessor()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
const std::vector< dftfe::uInt > & dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getOwnedAtomIdsInCurrentProcessor ( ) const

◆ getSphericalFnTimesVectorFlattenedVectorLocalIds()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
const std::vector< dftfe::uInt > & 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>
dftfe::uInt dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getTotalAtomInCurrentProcessor ( ) const

◆ getTotalNonLocalElementsInCurrentProcessor()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getTotalNonLocalElementsInCurrentProcessor ( ) const

◆ getTotalNonLocalEntriesCurrentProcessor()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getTotalNonLocalEntriesCurrentProcessor ( ) const

◆ getTotalNonTrivialSphericalFnsOverAllCells()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
const dftfe::uInt dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::getTotalNonTrivialSphericalFnsOverAllCells ( ) const

◆ initialiseFlattenedDataStructure()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::initialiseFlattenedDataStructure ( dftfe::uInt waveFunctionBlockSize,
dftfe::linearAlgebra::MultiVector< ValueType, memorySpace > & sphericalFunctionKetTimesVectorParFlattened )

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

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

◆ initialiseOperatorActionOnX()

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
void dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::initialiseOperatorActionOnX ( dftfe::uInt kPointIndex)

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

Parameters
[in]kPointIndexspecifies 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]basisOperationsPtrHOST 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]kPointWeightsstd::vector<double> of size number of kPoints
[out]kPointCoordinatesstd::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 dftfe::uInt quadratureIndex )

calls internal function: initialisePartitioner, initialiseKpoint and computeCMatrixEntries

Parameters
[in]updateSparsityflag on whether the sparstiy patten was updated, hence the partitioner is updated.
[in]kPointWeightsstd::vector<double> of size number of kPoints
[out]kPointCoordinatesstd::vector<double> of kPoint coordinates
[in]basisOperationsPtrHOST FEBasisOperations shared_ptr required to indetify the element ids and quad points
[in]quadratureIndexquadrature 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]entriesCOupling matrix entries without padding in the atomId order
[out]entriesPaddedPadding of coupling matrix entries
[in]couplingtypeDetermines 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<dftfe::uInt, dftfe::uInt>, dftfe::uInt> 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<dftfe::uInt, std::vector<dftfe::uInt> > 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<dftfe::uInt> 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<dftfe::uInt, std::vector<dftfe::uInt> > 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::uInt, memorySpace> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_flattenedNonLocalCellDofIndexToProcessDofIndexMap
private

◆ d_flattenedNonLocalCellDofIndexToProcessDofIndexVector

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector<dftfe::uInt> 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<dftfe::uInt, 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>
dftfe::uInt 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<dftfe::uInt, std::vector<dftfe::uInt> > 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>
dftfe::uInt 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<dftfe::uInt> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_mapAtomIdToSpeciesIndex
private

◆ d_mapIAtomicNumToDotProd

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector<dftfe::uInt> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_mapIAtomicNumToDotProd
private

◆ d_mapiAtomToDotProd

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector<dftfe::uInt> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_mapiAtomToDotProd
private

◆ d_mapiAtomToSpeciesIndex

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector<dftfe::uInt> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_mapiAtomToSpeciesIndex
private

◆ d_mapiAtomTosphFuncWaveStart

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector<dftfe::uInt> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_mapiAtomTosphFuncWaveStart
private

◆ d_maxSingleAtomContribution

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt 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 dftfe::uInt dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_n_mpi_processes
protected

◆ d_nonlocalElemIdToCellIdVector

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector<dftfe::uInt> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_nonlocalElemIdToCellIdVector
private

◆ d_nonTrivialAllCellsSphericalFnAlphaToElemIdMap

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector<dftfe::uInt> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_nonTrivialAllCellsSphericalFnAlphaToElemIdMap
protected

◆ d_nonTrivialSphericalFnPerCell

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector<dftfe::uInt> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_nonTrivialSphericalFnPerCell
protected

vector of size num physical cells

◆ d_nonTrivialSphericalFnsCellStartIndex

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector<dftfe::uInt> 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<dftfe::uInt> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_numberCellsAccumNonLocalAtoms
protected

◆ d_numberCellsForEachAtom

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector<dftfe::uInt> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_numberCellsForEachAtom
protected

◆ d_numberNodesPerElement

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_numberNodesPerElement
protected

◆ d_numberWaveFunctions

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_numberWaveFunctions
protected

◆ d_OwnedAtomIdsInCurrentProcessor

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector<dftfe::uInt> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_OwnedAtomIdsInCurrentProcessor
protected

◆ d_setOfAtomicNumber

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::set<dftfe::uInt> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_setOfAtomicNumber
private

◆ d_sphericalFnTimesVectorFlattenedVectorLocalIds

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::vector<dftfe::uInt> dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_sphericalFnTimesVectorFlattenedVectorLocalIds
protected

◆ d_sphericalFnTimesWavefunMatrix

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
std::map< dftfe::uInt, 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<dftfe::uInt, dftfe::uInt>, dftfe::uInt> 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>
dftfe::uInt dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_sumNonTrivialSphericalFnOverAllCells
protected

◆ d_this_mpi_process

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
const dftfe::uInt dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_this_mpi_process
protected

◆ d_totalAtomsInCurrentProc

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_totalAtomsInCurrentProc
protected

◆ d_totalLocallyOwnedNodes

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_totalLocallyOwnedNodes
private

◆ d_totalNonlocalElems

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_totalNonlocalElems
protected

◆ d_totalNonLocalEntries

template<typename ValueType, dftfe::utils::MemorySpace memorySpace>
dftfe::uInt dftfe::AtomicCenteredNonLocalOperator< ValueType, memorySpace >::d_totalNonLocalEntries
protected

◆ d_totalNumSphericalFunctionsGlobal

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