forceWfcContractions.h File Reference

#include "headers.h"
#include "dftParameters.h"
#include "FEBasisOperations.h"
#include "oncvClass.h"
#include <memory>
#include <BLASWrapper.h>
#include "hubbardClass.h"

Go to the source code of this file.

Namespaces
namespace	dftfe
namespace	dftfe::force

Functions
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)