EnrichmentManagerAtomSphericalNumerical.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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 * 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           *
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 *   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.                     *
 *   See the Lesser GNU General Public License for more details.              *
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/*
 * @author Bikash Kanungo
 */
 
#ifndef dftefeEnrichmentManagerAtomSphericalNumerical_h
#define dftefeEnrichmentManagerAtomSphericalNumerical_h
 
#include <utils/TypeConfig.h>
#include <utils/Point.h>
#include <physics/atoms/AtomsData.h>
#include <memory>
#include <map>
#include <vector>
namespace dftefe
{
  namespace basis
  {
    template <typename ValueTypeBasisData, size_type dim>
    class EnrichmentFunctionManagerAtomCenteredNumerical
    {
    public:
      EnrichmentManagerAtomSphericalNumerical(
        const std::vector<std::string> > &atomSymbols,
        const std::vector<utils::Point> &atomCoordinates,
        const AtomsData &                atomsData);
 
      ~EnrichmentManagerAtomSphericalNumerical() = default;
 
      virtual int
      nFunctions() const = 0;
 
      virtual ValueTypeBasisData
      getValue(const size_type functionId, const utils::Point &point) const = 0;
 
      virtual ValueTypeBasisData
      getValue(const size_type            functionId,
               const std::vector<double> &point) const = 0;
 
 
      virtual std::vector<ValueTypeBasisData>
      getValues(const int                        functionId,
                const std::vector<utils::Point> &points) const = 0;
 
      virtual std::vector<ValueTypeBasisData>
      getValues(const int                               functionId,
                const std::vector<std::vector<double>> &points) const = 0;
 
      virtual std::vector<ValueTypeBasisData>
      getDerivativeValue(const size_type     functionId,
                         const utils::Point &point,
                         const size_type     derivativeOrder) const = 0;
 
      virtual ValueTypeBasisData
      getDerivativeValue(const size_type            functionId,
                         const std::vector<double> &point,
                         const size_type            derivativeOrder) const = 0;
 
      virtual std::vector<std::vector<ValueTypeBasisData>>
      getDerivativeValues(const int                        functionId,
                          const std::vector<utils::Point> &points,
                          const size_type derivativeOrder) const = 0;
 
      virtual std::vector<std::vector<ValueTypeBasisData>>
      getDerivativeValues(const int                               functionId,
                          const std::vector<std::vector<double>> &points,
                          const size_type derivativeOrder) const = 0;
    };
  } // end of namespace basis
} // end of namespace dftefe
 
#endif // dftefeEnrichmentManagerAtomSphericalNumerical_h