computeAuxProjectedDensityMatrixFromPSI.h File Reference

#include <headers.h>
#include <dftParameters.h>
#include <FEBasisOperations.h>
#include <AuxDensityMatrix.h>

Go to the source code of this file.

Namespaces
namespace	dftfe

Functions
template<typename NumberType, dftfe::utils::MemorySpace memorySpace>
void	dftfe::computeAuxProjectedDensityMatrixFromPSI (const dftfe::utils::MemoryStorage< NumberType, memorySpace > &X, const unsigned int totalNumWaveFunctions, const std::vector< std::vector< double > > &partialOccupancies, std::shared_ptr< dftfe::basis::FEBasisOperations< NumberType, double, memorySpace > > &basisOperationsPtr, std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< memorySpace > > &BLASWrapperPtr, const unsigned int matrixFreeDofhandlerIndex, const unsigned int quadratureIndex, const std::vector< double > &kPointWeights, AuxDensityMatrix< memorySpace > &auxDensityMatrixRepresentation, const MPI_Comm &mpiCommParent, const MPI_Comm &domainComm, const MPI_Comm &interpoolcomm, const MPI_Comm &interBandGroupComm, const dftParameters &dftParams)