densityFirstOrderResponseCalculator.h File Reference

#include "headers.h"
#include "dftParameters.h"
#include "FEBasisOperations.h"
#include <BLASWrapper.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::computeRhoFirstOrderResponse (const dftfe::utils::MemoryStorage< NumberType, memorySpace > &X, const dftfe::utils::MemoryStorage< NumberType, memorySpace > &XPrime, const unsigned int totalNumWaveFunctions, const std::vector< std::vector< double > > &densityMatDerFermiEnergy, 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, std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &rhoResponseValuesHam, std::vector< dftfe::utils::MemoryStorage< double, dftfe::utils::MemorySpace::HOST > > &rhoResponseValuesFermiEnergy, const MPI_Comm &mpiCommParent, const MPI_Comm &interpoolcomm, const MPI_Comm &interBandGroupComm, const dftParameters &dftParams)
template<typename NumberType>
void	dftfe::computeRhoResponseFromInterpolatedValues (std::shared_ptr< dftfe::linearAlgebra::BLASWrapper< dftfe::utils::MemorySpace::HOST > > &BLASWrapperPtr, const std::pair< unsigned int, unsigned int > cellRange, const std::pair< unsigned int, unsigned int > vecRange, const unsigned int nQuadsPerCell, double *onesVec, double *partialOccupPrimeVec, NumberType *wfcQuadPointData, NumberType *wfcPrimeQuadPointData, double *rhoResponseHamCellsWfcContributions, double *rhoResponseFermiEnergyCellsWfcContributions, double *rhoResponseHam, double *rhoResponseFermiEnergy)