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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 *   See the Lesser GNU General Public License for more details.              *
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/*
 * @author Avirup Sircar
 */
 
#ifndef dftefeAtomSevereFunction_h
#define dftefeAtomSevereFunction_h
 
#include <utils/ScalarSpatialFunction.h>
#include <utils/TypeConfig.h>
#include <utils/Point.h>
#include <memory>
#include <basis/AtomIdsPartition.h>
#include <atoms/AtomSphericalDataContainer.h>
#include <basis/EnrichmentIdsPartition.h>
namespace dftefe
{
  namespace atoms
  {
    template <unsigned int dim>
    class AtomSevereFunction : 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); // give arguments here
      double
      operator()(const utils::Point &point) const override;
      std::vector<double>
      operator()(const std::vector<utils::Point> &points) const override;
 
    private:
      std::shared_ptr<const atoms::AtomSphericalDataContainer>
                                d_atomSphericalDataContainer;
      std::vector<std::string>  d_atomSymbolVec;
      std::vector<utils::Point> d_atomCoordinatesVec;
      std::string               d_fieldName;
      size_type                 d_derivativeType;
    };
 
  } // namespace atoms
} // namespace dftefe
#include <atoms/AtomSevereFunction.t.cpp>
#endif // dftefeAtomSevereFunction_h