#include <AtomCenterNonLocalOpContextFE.h>

Inheritance diagram for dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >:

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Collaboration diagram for dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >:

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Public Types
using	ValueType = linearAlgebra::blasLapack::scalar_type< ValueTypeOperator, ValueTypeOperand >

using	RealType = linearAlgebra::blasLapack::real_type< ValueType >

Public Member Functions
	AtomCenterNonLocalOpContextFE (const FEBasisManager< ValueTypeOperand, ValueTypeOperator, memorySpace, dim > &feBasisManager, const basis::FEBasisDataStorage< ValueTypeOperator, memorySpace > &feBasisDataStorage, std::shared_ptr< const atoms::AtomSphericalDataContainer > atomSphericalDataContainer, const double atomPartitionTolerance, const std::vector< std::string > &atomSymbolVec, const std::vector< utils::Point > &atomCoordinatesVec, const size_type maxCellBlock, const size_type maxFieldBlock, std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > > linAlgOpContext, const utils::mpi::MPIComm &comm)
	Constructor Class does : \sum_atoms \sum_lpm CVC^T X = Y where V = coupling matrix C_lpm,j = \integral_\omega \beta_lp Y_lm N_j. More...

	~AtomCenterNonLocalOpContextFE ()=default
	Default Destructor. More...

void	apply (linearAlgebra::MultiVector< ValueTypeOperand, memorySpace > &X, linearAlgebra::MultiVector< ValueType, memorySpace > &Y, bool updateGhostX=false, bool updateGhostY=false) const override

void	reinitCX (size_type waveFuncBlockSize) const

void	setCXToZero () const

void	applyCconjtransOnX (std::pair< size_type, size_type > cellRange, const ValueTypeOperand *xCellValuesBegin) const

void	applyAllReduceOnCconjtransX () const

void	applyVOnCconjtransX () const

void	applyCOnVCconjtransX (std::pair< size_type, size_type > cellRange, ValueTypeOperand *yCellValuesBegin) const

Private Member Functions
std::vector< double >	getProjectorValues (const size_type cellId, const std::vector< dftefe::utils::Point > &points) const

Private Attributes
utils::MemoryStorage< ValueTypeOperator, memorySpace >	d_cellWiseC

std::shared_ptr< linearAlgebra::MultiVector< ValueType, memorySpace > >	d_CX

utils::MemoryStorage< ValueTypeOperator, memorySpace >	d_V

dftefe::utils::MemoryStorage< size_type, memorySpace >	d_locallyOwnedCellLocalProjectorIds

std::vector< size_type >	d_numProjsInCells

size_type	d_maxProjInCell

size_type	d_totProjInProc

std::shared_ptr< const utils::mpi::MPIPatternP2P< memorySpace > >	d_mpiPatternP2PProj

const FEBasisManager< ValueTypeOperand, ValueTypeOperator, memorySpace, dim > *	d_feBasisManager

const size_type	d_maxCellBlock

const size_type	d_maxWaveFnBatch

std::shared_ptr< const EnrichmentIdsPartition< dim > >	d_projectorIdsPartition

std::vector< std::vector< global_size_type > >	d_overlappingProjectorIdsInCells

const std::shared_ptr< const atoms::AtomSphericalDataContainer >	d_atomSphericalDataContainer

std::unordered_map< std::string, std::vector< double > >	d_atomSymbolToCouplingConstVecMap

std::unordered_map< std::string, int >	d_atomSymbolToNumProjMap

std::unordered_map< std::string, std::vector< int > >	d_atomSymbolToBetaIndexVecMap

const std::vector< std::string > &	d_atomSymbolVec

const std::vector< utils::Point > &	d_atomCoordinatesVec

const std::string	d_fieldNameProjector

std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >	d_linAlgOpContext

size_type	d_numLocallyOwnedCells

std::vector< size_type >	d_numCellDofs

utils::MemoryStorage< ValueType, memorySpace >	d_CXCellValues

Member Typedef Documentation

◆ RealType

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

using dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::RealType = linearAlgebra::blasLapack::real_type<ValueType>

◆ ValueType

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

using dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::ValueType = linearAlgebra::blasLapack::scalar_type<ValueTypeOperator, ValueTypeOperand>

Constructor & Destructor Documentation

◆ AtomCenterNonLocalOpContextFE()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::AtomCenterNonLocalOpContextFE	(	const FEBasisManager< ValueTypeOperand, ValueTypeOperator, memorySpace, dim > &	feBasisManager,
		const basis::FEBasisDataStorage< ValueTypeOperator, memorySpace > &	feBasisDataStorage,
		std::shared_ptr< const atoms::AtomSphericalDataContainer >	atomSphericalDataContainer,
		const double	atomPartitionTolerance,
		const std::vector< std::string > &	atomSymbolVec,
		const std::vector< utils::Point > &	atomCoordinatesVec,
		const size_type	maxCellBlock,
		const size_type	maxFieldBlock,
		std::shared_ptr< linearAlgebra::LinAlgOpContext< memorySpace > >	linAlgOpContext,
		const utils::mpi::MPIComm &	comm
	)

Constructor Class does : \sum_atoms \sum_lpm CVC^T X = Y where V = coupling matrix C_lpm,j = \integral_\omega \beta_lp Y_lm N_j.

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◆ ~AtomCenterNonLocalOpContextFE()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::~AtomCenterNonLocalOpContextFE ( )

default

Default Destructor.

Member Function Documentation

◆ apply()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

void dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::apply	(	linearAlgebra::MultiVector< ValueTypeOperand, memorySpace > &	X,
		linearAlgebra::MultiVector< ValueType, memorySpace > &	Y,
		bool	updateGhostX = `false`,
		bool	updateGhostY = `false`
	)		const

override

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◆ applyAllReduceOnCconjtransX()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

void dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::applyAllReduceOnCconjtransX

◆ applyCconjtransOnX()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

void dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::applyCconjtransOnX	(	std::pair< size_type, size_type >	cellRange,
		const ValueTypeOperand *	xCellValuesBegin
	)		const

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◆ applyCOnVCconjtransX()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

void dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::applyCOnVCconjtransX	(	std::pair< size_type, size_type >	cellRange,
		ValueTypeOperand *	yCellValuesBegin
	)		const

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◆ applyVOnCconjtransX()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

void dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::applyVOnCconjtransX

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◆ getProjectorValues()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

std::vector< double > dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::getProjectorValues	(	const size_type	cellId,
		const std::vector< dftefe::utils::Point > &	points
	)		const

private

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◆ reinitCX()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

void dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::reinitCX ( size_type waveFuncBlockSize ) const

◆ setCXToZero()

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

void dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::setCXToZero

Member Data Documentation

◆ d_atomCoordinatesVec

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

const std::vector<utils::Point>& dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_atomCoordinatesVec

private

◆ d_atomSphericalDataContainer

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

const std::shared_ptr<const atoms::AtomSphericalDataContainer> dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_atomSphericalDataContainer

private

◆ d_atomSymbolToBetaIndexVecMap

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

std::unordered_map<std::string, std::vector<int> > dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_atomSymbolToBetaIndexVecMap

private

◆ d_atomSymbolToCouplingConstVecMap

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

std::unordered_map<std::string, std::vector<double> > dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_atomSymbolToCouplingConstVecMap

private

◆ d_atomSymbolToNumProjMap

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

std::unordered_map<std::string, int> dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_atomSymbolToNumProjMap

private

◆ d_atomSymbolVec

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

const std::vector<std::string>& dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_atomSymbolVec

private

◆ d_cellWiseC

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

utils::MemoryStorage<ValueTypeOperator, memorySpace> dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_cellWiseC

private

◆ d_CX

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr< linearAlgebra::MultiVector<ValueType, memorySpace> > dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_CX

mutableprivate

◆ d_CXCellValues

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

utils::MemoryStorage<ValueType, memorySpace> dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_CXCellValues

mutableprivate

◆ d_feBasisManager

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

const FEBasisManager<ValueTypeOperand, ValueTypeOperator, memorySpace, dim>* dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_feBasisManager

private

◆ d_fieldNameProjector

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

const std::string dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_fieldNameProjector

private

◆ d_linAlgOpContext

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr<linearAlgebra::LinAlgOpContext<memorySpace> > dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_linAlgOpContext

private

◆ d_locallyOwnedCellLocalProjectorIds

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

dftefe::utils::MemoryStorage<size_type, memorySpace> dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_locallyOwnedCellLocalProjectorIds

private

◆ d_maxCellBlock

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

const size_type dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_maxCellBlock

private

◆ d_maxProjInCell

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

size_type dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_maxProjInCell

private

◆ d_maxWaveFnBatch

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

const size_type dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_maxWaveFnBatch

private

◆ d_mpiPatternP2PProj

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr<const utils::mpi::MPIPatternP2P<memorySpace> > dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_mpiPatternP2PProj

private

◆ d_numCellDofs

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

std::vector<size_type> dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_numCellDofs

private

◆ d_numLocallyOwnedCells

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

size_type dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_numLocallyOwnedCells

private

◆ d_numProjsInCells

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

std::vector<size_type> dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_numProjsInCells

private

◆ d_overlappingProjectorIdsInCells

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

std::vector<std::vector<global_size_type> > dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_overlappingProjectorIdsInCells

private

◆ d_projectorIdsPartition

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

std::shared_ptr<const EnrichmentIdsPartition<dim> > dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_projectorIdsPartition

private

◆ d_totProjInProc

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

size_type dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_totProjInProc

private

◆ d_V

template<typename ValueTypeOperator , typename ValueTypeOperand , utils::MemorySpace memorySpace, size_type dim>

utils::MemoryStorage<ValueTypeOperator, memorySpace> dftefe::basis::AtomCenterNonLocalOpContextFE< ValueTypeOperator, ValueTypeOperand, memorySpace, dim >::d_V

private

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

src/basis/AtomCenterNonLocalOpContextFE.h
src/basis/AtomCenterNonLocalOpContextFE.t.cpp

Public Types

Public Member Functions

Private Member Functions

Private Attributes

Member Typedef Documentation

◆ RealType

◆ ValueType

Constructor & Destructor Documentation

◆ AtomCenterNonLocalOpContextFE()

◆ ~AtomCenterNonLocalOpContextFE()

Member Function Documentation

◆ apply()

◆ applyAllReduceOnCconjtransX()

◆ applyCconjtransOnX()

◆ applyCOnVCconjtransX()

◆ applyVOnCconjtransX()

◆ getProjectorValues()

◆ reinitCX()

◆ setCXToZero()

Member Data Documentation

◆ d_atomCoordinatesVec

◆ d_atomSphericalDataContainer

◆ d_atomSymbolToBetaIndexVecMap

◆ d_atomSymbolToCouplingConstVecMap

◆ d_atomSymbolToNumProjMap

◆ d_atomSymbolVec

◆ d_cellWiseC

◆ d_CX

◆ d_CXCellValues

◆ d_feBasisManager

◆ d_fieldNameProjector

◆ d_linAlgOpContext

◆ d_locallyOwnedCellLocalProjectorIds

◆ d_maxCellBlock

◆ d_maxProjInCell

◆ d_maxWaveFnBatch

◆ d_mpiPatternP2PProj

◆ d_numCellDofs

◆ d_numLocallyOwnedCells

◆ d_numProjsInCells

◆ d_overlappingProjectorIdsInCells

◆ d_projectorIdsPartition

◆ d_totProjInProc

◆ d_V