dftefe::basis::EnrichmentIdsPartitionInternal Namespace Reference

Functions
template<unsigned int dim>
void	getNewAtomIdToEnrichmentIdOffset (std::vector< global_size_type > &newAtomIdToEnrichmentIdOffset, std::shared_ptr< const atoms::AtomSphericalDataContainer > atomSphericalDataContainer, std::shared_ptr< const AtomIdsPartition< dim > > atomIdsPartition, const std::vector< std::string > &atomSymbol, const std::string fieldName, const utils::mpi::MPIComm &comm)
template<unsigned int dim>
void	getLocalEnrichmentIds (std::pair< global_size_type, global_size_type > &locallyOwnedEnrichmentIds, const std::vector< global_size_type > &newAtomIdToEnrichmentIdOffset, std::shared_ptr< const AtomIdsPartition< dim > > atomIdsPartition)
template<unsigned int dim>
void	getOverlappingAtomIdsInBox (std::vector< size_type > &atomIds, const std::vector< double > &rCutoffMax, const std::vector< utils::Point > &atomCoordinates, const std::vector< double > &minbound, const std::vector< double > &maxbound)
template<unsigned int dim>
void	getOverlappingEnrichmentIdsInCells (std::vector< std::vector< global_size_type > > &overlappingEnrichmentIdsInCells, const std::vector< size_type > &atomIds, const std::vector< global_size_type > &newAtomIdToEnrichmentIdOffset, std::shared_ptr< const atoms::AtomSphericalDataContainer > atomSphericalDataContainer, std::shared_ptr< const AtomIdsPartition< dim > > atomIdsPartition, const std::vector< std::string > &atomSymbol, const std::vector< utils::Point > &atomCoordinates, const std::string fieldName, const std::vector< double > &minbound, const std::vector< double > &maxbound, double additionalCutoff, const std::vector< bool > &isPeriodicFlags, const std::vector< std::vector< utils::Point > > &cellVerticesVector, const utils::mpi::MPIComm &comm)
template<unsigned int dim>
void	getGhostEnrichmentIds (std::shared_ptr< const AtomIdsPartition< dim > > atomIdsPartition, std::vector< global_size_type > &enrichmentIdsInProcessor, std::map< global_size_type, size_type > &enrichmentIdToOldAtomIdMap, std::map< global_size_type, size_type > &enrichmentIdToQuantumIdMap, std::vector< global_size_type > &ghostEnrichmentIds, const std::pair< global_size_type, global_size_type > &locallyOwnedEnrichmentIds, const std::vector< std::vector< global_size_type > > &overlappingEnrichmentIdsInCells, const std::vector< global_size_type > &newAtomIdToEnrichmentIdOffset)

Function Documentation

getGhostEnrichmentIds()

template<unsigned int dim>

void dftefe::basis::EnrichmentIdsPartitionInternal::getGhostEnrichmentIds	(	std::shared_ptr< const AtomIdsPartition< dim > >	atomIdsPartition,
		std::vector< global_size_type > &	enrichmentIdsInProcessor,
		std::map< global_size_type, size_type > &	enrichmentIdToOldAtomIdMap,
		std::map< global_size_type, size_type > &	enrichmentIdToQuantumIdMap,
		std::vector< global_size_type > &	ghostEnrichmentIds,
		const std::pair< global_size_type, global_size_type > &	locallyOwnedEnrichmentIds,
		const std::vector< std::vector< global_size_type > > &	overlappingEnrichmentIdsInCells,
		const std::vector< global_size_type > &	newAtomIdToEnrichmentIdOffset
	)

Function to return the ghost enrichment ids in the processor.

getLocalEnrichmentIds()

template<unsigned int dim>

void dftefe::basis::EnrichmentIdsPartitionInternal::getLocalEnrichmentIds	(	std::pair< global_size_type, global_size_type > &	locallyOwnedEnrichmentIds,
		const std::vector< global_size_type > &	newAtomIdToEnrichmentIdOffset,
		std::shared_ptr< const AtomIdsPartition< dim > >	atomIdsPartition
	)

Function to populate the pair local enrichment ids in the processor. It returns the pair [a,b) where all the enrichment ids in a to b-1 are there in that processor.

getNewAtomIdToEnrichmentIdOffset()

template<unsigned int dim>

void dftefe::basis::EnrichmentIdsPartitionInternal::getNewAtomIdToEnrichmentIdOffset	(	std::vector< global_size_type > &	newAtomIdToEnrichmentIdOffset,
		std::shared_ptr< const atoms::AtomSphericalDataContainer >	atomSphericalDataContainer,
		std::shared_ptr< const AtomIdsPartition< dim > >	atomIdsPartition,
		const std::vector< std::string > &	atomSymbol,
		const std::string	fieldName,
		const utils::mpi::MPIComm &	comm
	)

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getOverlappingAtomIdsInBox()

template<unsigned int dim>

void dftefe::basis::EnrichmentIdsPartitionInternal::getOverlappingAtomIdsInBox	(	std::vector< size_type > &	atomIds,
		const std::vector< double > &	rCutoffMax,
		const std::vector< utils::Point > &	atomCoordinates,
		const std::vector< double > &	minbound,
		const std::vector< double > &	maxbound
	)

Function to populate the vector of overlapping atom ids based on the maximum cutoff of each atoms enrichment id in a field.

getOverlappingEnrichmentIdsInCells()

template<unsigned int dim>

void dftefe::basis::EnrichmentIdsPartitionInternal::getOverlappingEnrichmentIdsInCells	(	std::vector< std::vector< global_size_type > > &	overlappingEnrichmentIdsInCells,
		const std::vector< size_type > &	atomIds,
		const std::vector< global_size_type > &	newAtomIdToEnrichmentIdOffset,
		std::shared_ptr< const atoms::AtomSphericalDataContainer >	atomSphericalDataContainer,
		std::shared_ptr< const AtomIdsPartition< dim > >	atomIdsPartition,
		const std::vector< std::string > &	atomSymbol,
		const std::vector< utils::Point > &	atomCoordinates,
		const std::string	fieldName,
		const std::vector< double > &	minbound,
		const std::vector< double > &	maxbound,
		double	additionalCutoff,
		const std::vector< bool > &	isPeriodicFlags,
		const std::vector< std::vector< utils::Point > > &	cellVerticesVector,
		const utils::mpi::MPIComm &	comm
	)

Function to populate the vector of overlapping enrichment ids in cells.