Parameters.h

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#ifndef INCLUDE_SPARROW_NDDO_PARAMETERS_H
#define INCLUDE_SPARROW_NDDO_PARAMETERS_H

#include "Utils/Geometry/ElementTypes.h"
#include "boost/functional/hash.hpp"
#include <unordered_map>

namespace Scine {
namespace Sparrow {
namespace nddo {

struct Parameters {
  struct Atomic {

    struct Pack {
      struct Spd {
        double s = 0;
        double p = 0;
        double d = 0;

        template<class Archive>
        void serialize(Archive& archive);
      };

      Spd oneCenterEnergy;
      Spd beta;
      Spd orbitalExponent;
      Spd internalExponent;
      double gss = 0;
      double gpp = 0;
      double gsp = 0;
      double gp2 = 0;
      double hsp = 0;
      double pcore = 0;
      double f0sd = 0;
      double g2sd = 0;
      double alpha = 0;

      template<class Archive>
      void serialize(Archive& archive);
    };

    struct GaussianRepulsion {
      double a = 0; 
      double b = 0; 
      double c = 0; 
      template<class Archive>
      void serialize(Archive& archive);
    };

    Pack pack;
    std::vector<GaussianRepulsion> gaussianRepulsion;

    template<class Archive>
    void serialize(Archive& archive);
  };

  struct Diatomic {
    double exponent = 0;
    double factor = 0;

    template<class Archive>
    void serialize(Archive& archive);
  };

  using DiatomicKey = std::pair<int, int>;

  static DiatomicKey key(int Z1, int Z2);
  static DiatomicKey key(Utils::ElementType a, Utils::ElementType b);
  static Parameters read(const std::string& filename);

  void write(const std::string& filename) const;

  std::unordered_map<int, Atomic> atomic;
  std::unordered_map<DiatomicKey, Diatomic, boost::hash<DiatomicKey>> diatomic;
};

Parameters rm1();
Parameters am1();
Parameters pm3();
Parameters pm6();
Parameters mndo();

} // namespace nddo
} // namespace Sparrow
} // namespace Scine

#endif