AtomSevereFunction.h

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/******************************************************************************
 * Copyright (c) 2021.                                                        *
 * The Regents of the University of Michigan and DFT-EFE developers.          *
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 * This file is part of the DFT-EFE code.                                     *
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 *   it under the terms of the Lesser GNU General Public License as           *
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 *   See the Lesser GNU General Public License for more details.              *
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/*
 * @author Avirup Sircar
 */
 
#ifndef dftefeAtomSevereFunction_h
#define dftefeAtomSevereFunction_h
 
#include <atoms/AtomSuperpositionFunction.h>
#include <utils/ScalarSpatialFunction.h>
 
namespace dftefe
{
  namespace atoms
  {
    template <utils::MemorySpace memorySpace>
    class AtomSevereFunction : public AtomSuperpositionFunction<memorySpace>,
                               public utils::ScalarSpatialFunctionReal
    {
    public:
      AtomSevereFunction(
        std::shared_ptr<const AtomSphericalDataContainer>
                                                     atomSphericalDataContainer,
        const std::vector<std::string> &             atomSymbol,
        const std::vector<utils::Point> &            atomCoordinates,
        const std::string                            fieldName,
        const size_type                              derivativeType,
        const size_type                              sphericalValPower = 2,
        const double                                 constant          = 1.0,
        linearAlgebra::LinAlgOpContext<memorySpace> *linAlgOpContext = nullptr);
 
      double
      operator()(const utils::Point &point) const override;
 
      std::vector<double>
      operator()(const std::vector<utils::Point> &points) const override;
 
    protected:
      void
      evalHost(size_type numPoints, const double *t, double *q) const override;
 
#ifdef DFTEFE_WITH_DEVICE
      void
      evalDevice(size_type     numPoints,
                 const double *t,
                 double *      q) const override;
#endif
 
    private:
      AtomSuperpositionFuncType d_atomSupType;
      size_type                 d_dim;
      double                    d_constant;
    };
 
  } // namespace atoms
} // namespace dftefe
 
#include <atoms/AtomSevereFunction.t.cpp>
 
#endif // dftefeAtomSevereFunction_h