EnrichmentDataEvalKernels.h

Go to the documentation of this file.

/******************************************************************************
 * Copyright (c) 2021.                                                        *
 * The Regents of the University of Michigan and DFT-EFE developers.          *
 *                                                                            *
 * This file is part of the DFT-EFE code.                                     *
 *                                                                            *
 * DFT-EFE is free software: you can redistribute it and/or modify            *
 *   it under the terms of the Lesser GNU General Public License as           *
 *   published by the Free Software Foundation, either version 3 of           *
 *   the License, or (at your option) any later version.                      *
 *                                                                            *
 * DFT-EFE is distributed in the hope that it will be useful, but             *
 *   WITHOUT ANY WARRANTY; without even the implied warranty                  *
 *   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.                     *
 *   See the Lesser GNU General Public License for more details.              *
 *                                                                            *
 * You should have received a copy of the GNU Lesser General Public           *
 *   License at the top level of DFT-EFE distribution.  If not, see           *
 *   <https://www.gnu.org/licenses/>.                                         *
 ******************************************************************************/
 
/*
 * @author Avirup Sircar
 */
#ifndef dftefeEnrichmentDataEvalKernels_h
#define dftefeEnrichmentDataEvalKernels_h
 
#include <utils/TypeConfig.h>
#include <utils/MemorySpaceType.h>
#include <memory>
#include <utils/MemoryStorage.h>
#include <atoms/SphericalData.h>
#include <atoms/SphericalDataNumerical.h>
#include <linearAlgebra/BlasLapack.h>
 
namespace dftefe
{
  namespace basis
  {
    template <utils::MemorySpace memorySpace>
    class EnrichmentDataEvalKernels
    {
    public:
      static void
      getEnrichmentValues(
        const size_type               numEnrichmentFunc,
        const std::vector<size_type> &pointsPerEnrichId,
        const std::vector<std::shared_ptr<atoms::SphericalData>>
          &                                          sphericalDataVec,
        const double *                               points,
        const double *                               origin,
        double *                                     values,
        linearAlgebra::LinAlgOpContext<memorySpace> &linAlgOpContext);
 
      static void
      getEnrichmentGradients(
        const size_type               numEnrichmentFunc,
        const std::vector<size_type> &pointsPerEnrichId,
        const std::vector<std::shared_ptr<atoms::SphericalData>>
          &                                          sphericalDataVec,
        const double *                               points,
        const double *                               origin,
        double *                                     values,
        linearAlgebra::LinAlgOpContext<memorySpace> &linAlgOpContext);
 
      static void
      getEnrichmentValuesInCellRange(
        const double *                  quadPtsInAllCells,
        const double *                  originPtsInAllCells,
        std::pair<size_type, size_type> cellRange,
        const std::vector<size_type>    numEnrichIdsInAllCells,
        const std::vector<size_type>    numQuadPtsInAllCells,
        const atoms::SphericalDataNumerical::Func<memorySpace>
          *     sphericalDataFuncInAllCells,
        double *output,
        linearAlgebra::LinAlgOpContext<memorySpace> &linAlgOpContext);
 
      static void
      getEnrichmentGradientsInCellRange(
        const double *                  quadPtsInAllCells,
        const double *                  originPtsInAllCells,
        std::pair<size_type, size_type> cellRange,
        const std::vector<size_type>    numEnrichIdsInAllCells,
        const std::vector<size_type>    numQuadPtsInAllCells,
        const atoms::SphericalDataNumerical::Func<memorySpace>
          *     sphericalDataFuncInAllCells,
        double *output,
        linearAlgebra::LinAlgOpContext<memorySpace> &linAlgOpContext);
    }; // end of class EnrichmentDataEvalKernels
 
#ifdef DFTEFE_WITH_DEVICE
    template <>
    class EnrichmentDataEvalKernels<dftefe::utils::MemorySpace::DEVICE>
    {
    public:
      static void
      getEnrichmentValues(
        const size_type               numEnrichmentFunc,
        const std::vector<size_type> &pointsPerEnrichId,
        const std::vector<std::shared_ptr<atoms::SphericalData>>
          &           sphericalDataVec,
        const double *points,
        const double *origin,
        double *      values,
        linearAlgebra::LinAlgOpContext<dftefe::utils::MemorySpace::DEVICE>
          &linAlgOpContext);
 
      static void
      getEnrichmentGradients(
        const size_type               numEnrichmentFunc,
        const std::vector<size_type> &pointsPerEnrichId,
        const std::vector<std::shared_ptr<atoms::SphericalData>>
          &           sphericalDataVec,
        const double *points,
        const double *origin,
        double *      values,
        linearAlgebra::LinAlgOpContext<dftefe::utils::MemorySpace::DEVICE>
          &linAlgOpContext);
 
      static void
      getEnrichmentValuesInCellRange(
        const double *                  quadPtsInAllCells,
        const double *                  originPtsInAllCells,
        std::pair<size_type, size_type> cellRange,
        const std::vector<size_type>    numEnrichIdsInAllCells,
        const std::vector<size_type>    numQuadPtsInAllCells,
        const atoms::SphericalDataNumerical::Func<
          dftefe::utils::MemorySpace::DEVICE> *sphericalDataFuncInAllCells,
        double *                               output,
        linearAlgebra::LinAlgOpContext<dftefe::utils::MemorySpace::DEVICE>
          &linAlgOpContext);
 
      static void
      getEnrichmentGradientsInCellRange(
        const double *                  quadPtsInAllCells,
        const double *                  originPtsInAllCells,
        std::pair<size_type, size_type> cellRange,
        const std::vector<size_type>    numEnrichIdsInAllCells,
        const std::vector<size_type>    numQuadPtsInAllCells,
        const atoms::SphericalDataNumerical::Func<
          dftefe::utils::MemorySpace::DEVICE> *sphericalDataFuncInAllCells,
        double *                               output,
        linearAlgebra::LinAlgOpContext<dftefe::utils::MemorySpace::DEVICE>
          &linAlgOpContext);
    }; // end of class EnrichmentDataEvalKernels
#endif
  } // end of namespace basis
} // end of namespace dftefe
#endif // dftefeEnrichmentDataEvalKernels_h