AtomSphericalElectronicData.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           *
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 *   See the Lesser GNU General Public License for more details.              *
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/*
 * @author Bikash Kanungo
 */
 
#ifndef dftefeAtomSphericalElectronicData_h
#define dftefeAtomSphericalElectronicData_h
 
#include <utils/TypeConfig.h>
#include <atoms/SphericalData.h>
#include <memory>
#include <map>
#include <vector>
#include <string>
namespace dftefe
{
  namespace atoms
  {
    class AtomSphericalElectronicData
    {
    public:
      AtomSphericalElectronicData(const std::string filename);
      ~AtomSphericalElectronicData() = default;
      double
      getAtomicNumber() const;
      double
      getCharge() const;
      std::string
      getSymbol() const;
      std::vector<double>
      getRadialPoints() const;
      const std::vector<SphericalData> &
      getDensityData() const;
      const std::vector<SphericalData> &
      getVHartreeData() const;
      const std::vector<SphericalData> &
      getVNuclearData() const;
      const std::vector<SphericalData> &
      getVTotalData() const;
      const std::vector<SphericalData> &
      getOrbitalData() const;
 
    protected:
      std::string                           d_filename;
      std::string                           d_symbol;
      double                                d_Z;
      double                                d_charge;
      size_type                             d_numRadialPoints;
      std::vector<double>                   d_radialPoints;
      std::vector<SphericalData>            d_densityData;
      std::vector<SphericalData>            d_vHartreeData;
      std::vector<SphericalData>            d_vNuclearData;
      std::vector<SphericalData>            d_vTotalData;
      std::vector<SphericalData>            d_orbitalData;
      std::map<std::vector<int>, size_type> d_qNumbersToDensityDataIdMap;
      std::map<std::vector<int>, size_type> d_qNumbersToVHartreeDataIdMap;
      std::map<std::vector<int>, size_type> d_qNumbersToVNuclearDataIdMap;
      std::map<std::vector<int>, size_type> d_qNumbersToVTotalDataIdMap;
      std::map<std::vector<int>, size_type> d_qNumbersToOrbitalDataIdMap;
    };
  } // end of namespace atoms
} // end of namespace dftefe
#endif // dftefeAtomSphericalElectronicData_h