configurationalForce.h File Reference

#include <dftd.h>
#include <oncvClass.h>
#include <AtomicCenteredNonLocalOperator.h>
#include <FEBasisOperations.h>
#include <BLASWrapper.h>
#include <vselfBinsManager.h>
#include <groupSymmetry.h>

Go to the source code of this file.

Classes
class	dftfe::configurationalForceClass< memorySpace >

Namespaces
namespace	dftfe

Functions
void	dftfe::computeWavefuncEshelbyContributionLocal (std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &BLASWrapperPtr, const std::pair< dftfe::uInt, dftfe::uInt > cellRange, const std::pair< dftfe::uInt, dftfe::uInt > vecRange, const dftfe::uInt nQuadsPerCell, const double kcoordx, const double kcoordy, const double kcoordz, double *partialOccupVec, double *eigenValuesVec, dataTypes::number *wfcQuadPointData, dataTypes::number *gradWfcQuadPointData, double *eshelbyContributions, double *eshelbyTensor, const bool floatingNuclearCharges, const bool isTauMGGA, double *pdexTauLocallyOwnedCellsBlock, double *pdecTauLocallyOwnedCellsBlock, const bool computeForce, const bool computeStress)
void	dftfe::nlpWfcContractionContribution (std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &BLASWrapperPtr, const dftfe::uInt wfcBlockSize, const dftfe::uInt blockSizeNlp, const dftfe::uInt numQuadsNLP, const dftfe::uInt startingIdNlp, const dataTypes::number *projectorKetTimesVectorPar, const dataTypes::number *gradPsiOrPsiQuadValuesNLP, const dftfe::uInt *nonTrivialIdToElemIdMap, const dftfe::uInt *projecterKetTimesFlattenedVectorLocalIds, dataTypes::number *nlpContractionContribution)