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forceWfcContractionsDeviceKernels.h
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forceWfcContractionsDeviceKernels.h
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// ---------------------------------------------------------------------
//
// Copyright (c) 2017-2022 The Regents of the University of Michigan and DFT-FE
// authors.
//
// This file is part of the DFT-FE code.
//
// The DFT-FE code is free software; you can use it, redistribute
// it, and/or modify it under the terms of the GNU Lesser General
// Public License as published by the Free Software Foundation; either
// version 2.1 of the License, or (at your option) any later version.
// The full text of the license can be found in the file LICENSE at
// the top level of the DFT-FE distribution.
//
// ---------------------------------------------------------------------
//
#if defined(DFTFE_WITH_DEVICE)
# ifndef forceWfcContractionsDeviceKernels_H_
# define forceWfcContractionsDeviceKernels_H_
namespace dftfe
{
namespace forceDeviceKernels
{
template <typename ValueType>
void
nlpContractionContributionPsiIndex(
const unsigned int wfcBlockSize,
const unsigned int blockSizeNlp,
const unsigned int numQuadsNLP,
const unsigned int startingIdNlp,
const ValueType * projectorKetTimesVectorPar,
const ValueType * gradPsiOrPsiQuadValuesNLP,
const double * partialOccupancies,
const unsigned int *nonTrivialIdToElemIdMap,
const unsigned int *projecterKetTimesFlattenedVectorLocalIds,
ValueType * nlpContractionContribution);
template <typename ValueType>
void
computeELocWfcEshelbyTensorContributions(const unsigned int wfcBlockSize,
const unsigned int cellsBlockSize,
const unsigned int numQuads,
const ValueType * psiQuadValues,
const ValueType *gradPsiQuadValues,
const double * eigenValues,
const double *partialOccupancies,
# ifdef USE_COMPLEX
const double kcoordx,
const double kcoordy,
const double kcoordz,
# endif
double *eshelbyTensorContributions
# ifdef USE_COMPLEX
,
const bool addEk
# endif
);
} // namespace forceDeviceKernels
} // namespace dftfe
# endif
#endif