AtomFieldDataSpherical.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 Bikash Kanungo
 */
 
#ifndef dftefeAtomFieldDataSpherical_h
#define dftefeAtomFieldDataSpherical_h
 
#include <utils/TypeConfig.h>
#include <memory>
#include <map>
#include <vector>
#include <string>
namespace dftefe
{
  namespace atoms
  {
    class AtomFieldDataSpherical
    {
    public:
      AtomFieldDataSpherical(const std::string filename,
                             const std::string atomFieldname);
 
      ~AtomFieldDataSpherical() = default;
 
      std::vector<std::vector<int>>
      getQuantumNumbers() const;
 
      std::vector<double>
      getRadialGridPoints(const std::vector<int> &quantumNumbers) const;
 
      std::pair<std::vector<double>, std::vector<double>>
      getRadialFunction(const std::vector<int> &quantumNumbers) const;
 
      std::pair<double, double>
      getCutOffAndSmoothness(const std::vector<int> &quantumNumbers) const;
 
    private:
      std::string                      d_filename;
      std::string                      d_atomFieldname;
      std::vector<std::vector<int>>    d_quantumNumbers;
      std::vector<std::vector<double>> d_radialGridPoints;
      std::vector<std::vector<double>> d_radialFunctionValues;
      std::map<std::vector<int>, std::pair<size_type, size_type>>
        d_quantumNumbersToRadialGridAndFunctionIdMap;
      std::map<std::vector<int>, std::pair<double, double>>
        d_quantumNumbersToCutoffRadiusAndSmoothnessMap;
    };
  } // end of namespace atoms
} // end of namespace dftefe
 
#endif // dftefeAtomFieldDataSphericalManager_h