densityCalculator.h File Reference

#include <headers.h>
#include "dftParameters.h"
#include "FEBasisOperations.h"
#include "densityCalculatorDeviceKernels.h"

Go to the source code of this file.

Namespaces
namespace	dftfe

Functions
template<typename NumberType, dftfe::utils::MemorySpace memorySpace>
void	dftfe::computeRhoFromPSI (const dftfe::utils::MemoryStorage< NumberType, memorySpace > *X, const dftfe::uInt 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 dftfe::uInt matrixFreeDofhandlerIndex, const dftfe::uInt quadratureIndex, const std::vector< double > &kPointCoords, const std::vector< double > &kPointWeights, std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &densityValues, std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &gradDensityValues, std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &tauValues, const bool isEvaluateGradRho, const bool isEvaluateTau, const MPI_Comm &mpiCommParent, const MPI_Comm &interpoolcomm, const MPI_Comm &interBandGroupComm, const dftParameters &dftParams)
template<typename NumberType>
void	dftfe::computeRhoGradRhoFromInterpolatedValues (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, double *partialOccupVec, NumberType *wfcQuadPointData, NumberType *gradWfcQuadPointData, double *rhoCellsWfcContributions, double *gradRhoCellsWfcContributions, double *rho, double *gradRho, const bool isEvaluateGradRho)
template<typename NumberType>
void	dftfe::computeTauFromInterpolatedValues (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, double *partialOccupVec, double *kCoord, NumberType *wfcQuadPointData, NumberType *gradWfcQuadPointData, double *kineticEnergyDensityCellsWfcContributions, double *tau)