dftfe::force Namespace Reference

Functions
template<dftfe::utils::MemorySpace memorySpace>
void	wfcContractionsForceKernelsAllH (std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, memorySpace > > &basisOperationsPtr, const unsigned int densityQuadratureId, const unsigned int nlpspQuadratureId, const std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > > &BLASWrapperPtr, std::shared_ptr< dftfe::oncvClass< dataTypes::number, memorySpace > > oncvClassPtr, std::shared_ptr< hubbard< dataTypes::number, memorySpace > > hubbardClassPtr, const bool useHubbard, const dataTypes::number *X, const unsigned int spinPolarizedFlag, const unsigned int spinIndex, const std::vector< std::vector< double > > &eigenValuesH, const std::vector< std::vector< double > > &partialOccupanciesH, const std::vector< double > &kPointCoordinates, const unsigned int MLoc, const unsigned int N, const unsigned int numCells, const unsigned int numQuads, const unsigned int numQuadsNLP, double *eshelbyTensorQuadValuesH, dataTypes::number *projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattenedH, dataTypes::number *projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattenedHHubbard, const MPI_Comm &mpiCommParent, const MPI_Comm &interBandGroupComm, const bool isPsp, const bool isFloatingChargeForces, const bool addEk, const dftParameters &dftParams)

Function Documentation

wfcContractionsForceKernelsAllH()

template<dftfe::utils::MemorySpace memorySpace>

void dftfe::force::wfcContractionsForceKernelsAllH	(	std::shared_ptr< dftfe::basis::FEBasisOperations< dataTypes::number, double, memorySpace > > &	basisOperationsPtr,
		const unsigned int	densityQuadratureId,
		const unsigned int	nlpspQuadratureId,
		const std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > > &	BLASWrapperPtr,
		std::shared_ptr< dftfe::oncvClass< dataTypes::number, memorySpace > >	oncvClassPtr,
		std::shared_ptr< hubbard< dataTypes::number, memorySpace > >	hubbardClassPtr,
		const bool	useHubbard,
		const dataTypes::number *	X,
		const unsigned int	spinPolarizedFlag,
		const unsigned int	spinIndex,
		const std::vector< std::vector< double > > &	eigenValuesH,
		const std::vector< std::vector< double > > &	partialOccupanciesH,
		const std::vector< double > &	kPointCoordinates,
		const unsigned int	MLoc,
		const unsigned int	N,
		const unsigned int	numCells,
		const unsigned int	numQuads,
		const unsigned int	numQuadsNLP,
		double *	eshelbyTensorQuadValuesH,
		dataTypes::number *	projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattenedH,
		dataTypes::number *	projectorKetTimesPsiTimesVTimesPartOccContractionGradPsiQuadsFlattenedHHubbard,
		const MPI_Comm &	mpiCommParent,
		const MPI_Comm &	interBandGroupComm,
		const bool	isPsp,
		const bool	isFloatingChargeForces,
		const bool	addEk,
		const dftParameters &	dftParams )