KohnShamDFTOperatorKernels.h File Reference

#include <DataTypeOverloads.h>
#include <DeviceAPICalls.h>
#include <DeviceDataTypeOverloads.h>
#include <DeviceTypeConfig.h>
#include <DeviceKernelLauncherHelpers.h>
#include <MemoryStorage.h>
#include <memory>

Go to the source code of this file.

Namespaces
namespace	dftfe
namespace	dftfe::internal

Functions
template<dftfe::utils::MemorySpace memorySpace>
void	dftfe::internal::computeVeffJxWEntries (const std::pair< dftfe::uInt, dftfe::uInt > cellRange, const dftfe::uInt numQuadsPerCell, const dftfe::utils::MemoryStorage< double, memorySpace > &phiVector, const dftfe::utils::MemoryStorage< double, memorySpace > &pdecVector, const dftfe::utils::MemoryStorage< double, memorySpace > &pdexVector, const dftfe::utils::MemoryStorage< double, memorySpace > &jxwVector, dftfe::utils::MemoryStorage< double, memorySpace > &VeffJxW)
template<dftfe::utils::MemorySpace memorySpace>
void	dftfe::internal::computeVeffBeffJxWEntries (const std::pair< dftfe::uInt, dftfe::uInt > cellRange, const dftfe::uInt numQuadsPerCell, const dftfe::utils::MemoryStorage< double, memorySpace > &phiVector, const dftfe::utils::MemoryStorage< double, memorySpace > &pdecVectorSpinUp, const dftfe::utils::MemoryStorage< double, memorySpace > &pdecVectorSpinDown, const dftfe::utils::MemoryStorage< double, memorySpace > &pdexVectorSpinUp, const dftfe::utils::MemoryStorage< double, memorySpace > &pdexVectorSpinDown, const dftfe::utils::MemoryStorage< double, memorySpace > &magAxis, const dftfe::utils::MemoryStorage< double, memorySpace > &jxwVector, dftfe::utils::MemoryStorage< double, memorySpace > &VeffJxW, dftfe::utils::MemoryStorage< double, memorySpace > &BeffxJxW, dftfe::utils::MemoryStorage< double, memorySpace > &BeffyJxW, dftfe::utils::MemoryStorage< double, memorySpace > &BeffzJxW)
template<dftfe::utils::MemorySpace memorySpace>
void	dftfe::internal::computeInvJacderExcWithSigmaTimesGradRhoJxWEntries (const std::pair< dftfe::uInt, dftfe::uInt > cellRange, const dftfe::uInt numQuadsPerCell, const dftfe::Int spinIndex, const dftfe::Int cellsTypeFlag, const dftfe::utils::MemoryStorage< double, memorySpace > &pdecVector, const dftfe::utils::MemoryStorage< double, memorySpace > &pdexVector, const dftfe::utils::MemoryStorage< double, memorySpace > &jxwVector, const dftfe::utils::MemoryStorage< double, memorySpace > &invJacobianEntries, const dftfe::utils::MemoryStorage< double, memorySpace > &gradientRhoSpinIndex, const dftfe::utils::MemoryStorage< double, memorySpace > &gradientRhoOtherSpinIndex, dftfe::utils::MemoryStorage< double, memorySpace > &invJacderExcWithSigmaTimesGradRhoJxW)
template<dftfe::utils::MemorySpace memorySpace>
void	dftfe::internal::computeInvJacderExcWithSigmaTimesGradRhoMagJxWEntries (const std::pair< dftfe::uInt, dftfe::uInt > cellRange, const dftfe::uInt numQuadsPerCell, const dftfe::Int spinIndex, const dftfe::Int cellsTypeFlag, const dftfe::utils::MemoryStorage< double, memorySpace > &pdecVector, const dftfe::utils::MemoryStorage< double, memorySpace > &pdexVector, const dftfe::utils::MemoryStorage< double, memorySpace > &magAxis, const dftfe::utils::MemoryStorage< double, memorySpace > &jxwVector, const dftfe::utils::MemoryStorage< double, memorySpace > &invJacobianEntries, const dftfe::utils::MemoryStorage< double, memorySpace > &gradientRhoSpinUp, const dftfe::utils::MemoryStorage< double, memorySpace > &gradientRhoSpinDown, dftfe::utils::MemoryStorage< double, memorySpace > &invJacderExcWithSigmaTimesGradRhoJxW, dftfe::utils::MemoryStorage< double, memorySpace > &invJacderExcWithSigmaTimesMagXTimesGradRhoJxWHost, dftfe::utils::MemoryStorage< double, memorySpace > &invJacderExcWithSigmaTimesMagYTimesGradRhoJxWHost, dftfe::utils::MemoryStorage< double, memorySpace > &invJacderExcWithSigmaTimesMagZTimesGradRhoJxWHost)
template<dftfe::utils::MemorySpace memorySpace>
void	dftfe::internal::computeHalfInvJacinvJacderExcWithTauJxWEntries (const std::pair< dftfe::uInt, dftfe::uInt > cellRange, const dftfe::uInt numQuadsPerCell, const dftfe::Int cellsTypeFlag, const dftfe::utils::MemoryStorage< double, memorySpace > &pdecVector, const dftfe::utils::MemoryStorage< double, memorySpace > &pdexVector, const dftfe::utils::MemoryStorage< double, memorySpace > &jxwVector, const dftfe::utils::MemoryStorage< double, memorySpace > &invJacobianEntries, dftfe::utils::MemoryStorage< double, memorySpace > &invJacinvJacderExcWithTauJxW)
template<dftfe::utils::MemorySpace memorySpace>
void	dftfe::internal::computeKPointDependenderExcWithTauJxWEntries (const std::pair< dftfe::uInt, dftfe::uInt > cellRange, const dftfe::uInt numQuadsPerCell, const dftfe::Int cellsTypeFlag, const dftfe::uInt offset, const dftfe::utils::MemoryStorage< double, memorySpace > &kPointCoordinate, const dftfe::utils::MemoryStorage< double, memorySpace > &pdecVector, const dftfe::utils::MemoryStorage< double, memorySpace > &pdexVector, const dftfe::utils::MemoryStorage< double, memorySpace > &jxwVector, const dftfe::utils::MemoryStorage< double, memorySpace > &invJacobianEntries, dftfe::utils::MemoryStorage< double, memorySpace > &halfKSquareTimesDerExcwithTauJxW, dftfe::utils::MemoryStorage< double, memorySpace > &invJacKpointTimesderExcwithTauJxW)
template<dftfe::utils::MemorySpace memorySpace>
void	dftfe::internal::computeCellHamiltonianMatrixNonCollinearFromBlocks (const std::pair< dftfe::uInt, dftfe::uInt > cellRange, const dftfe::uInt nDofsPerCell, const dftfe::utils::MemoryStorage< double, memorySpace > &tempHamMatrixRealBlock, const dftfe::utils::MemoryStorage< double, memorySpace > &tempHamMatrixImagBlock, const dftfe::utils::MemoryStorage< double, memorySpace > &tempHamMatrixBZBlockNonCollin, const dftfe::utils::MemoryStorage< double, memorySpace > &tempHamMatrixBYBlockNonCollin, const dftfe::utils::MemoryStorage< double, memorySpace > &tempHamMatrixBXBlockNonCollin, dftfe::utils::MemoryStorage< std::complex< double >, memorySpace > &cellHamiltonianMatrix)