ParameterSet.h

Go to the documentation of this file.

#ifndef INCLUDE_SPARROW_IMPLEMENTATIONS_DFTB_PARAMETER_SET_H
#define INCLUDE_SPARROW_IMPLEMENTATIONS_DFTB_PARAMETER_SET_H

#include "Sparrow/Implementations/Dftb/Utils/SkfParser.h"
#include "boost/functional/hash.hpp"

namespace Scine {
namespace Sparrow {
namespace dftb {

struct ParameterSet {
  using Key = std::pair<int, int>;
  using DiatomicParameters = std::unordered_map<Key, SkfData, boost::hash<Key>>;

  static ParameterSet collect(const std::string& directory, const std::vector<int>& elements = {});

  ParameterSet& patch(ParameterSet patchSet);

  DiatomicParameters pairData;
  boost::optional<SkfSpinConstants> spin;
  boost::optional<SkfHubbardDerivatives> hubbard;
};

} // namespace dftb
} // namespace Sparrow
} // namespace Scine

#endif