AtomsFieldDataSphericalManager.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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 *   See the Lesser GNU General Public License for more details.              *
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/*
 * @author Bikash Kanungo
 */
 
#ifndef dftefeAtomsFieldDataSphericalManager_h
#define dftefeAtomsFieldDataSphericalManager_h
 
#include <utils/TypeConfig.h>
#include <atoms/AtomFieldDataSpherical.h>
#include <memory>
#include <map>
#include <vector>
#include <string>
namespace dftefe
{
  namespace atoms
  {
    class AtomFieldDataSphericalManager
    {
    public:
      AtomsFieldDataSphericalManager(
        const std::map<std::string, std::string> &atomSymbolToAtomFileMap,
        const std::string                         atomFieldName);
 
      ~AtomsFieldDataSphericalManager() = default;
 
      std::vector<std::vector<int>>
      getAtomQuantumNumbers(const std::string atomSymbol) const;
 
      std::vector<double>
      getRadialGridPoints(const std::string      atomSymbol,
                          const std::vector<int> quantumNumbers) const;
 
      std::pair<std::vector<double>, std::vector<double>>
      getRadialFunction(const std::string      atomSymbol,
                        const std::vector<int> quantumNumbers) const;
 
    private:
      std::map<std::string, std::shared_ptr<AtomFieldDataSpherical>>
        d_atomSymbolToAtomFieldDataSphericalMap;
    };
 
  } // end of namespace atoms
} // end of namespace dftefe
 
#endif // dftefeAtomsFieldDataSphericalManager_h