MNDOMethod.h

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#ifndef SPARROW_MNDOMETHOD_H
#define SPARROW_MNDOMETHOD_H

#include <Utils/Scf/MethodInterfaces/ScfMethod.h>

namespace Scine {
namespace Utils {
enum class DerivativeOrder;
}
namespace Sparrow {

namespace nddo {
class FockMatrix;
class NDDOInitializer;
struct Parameters;
class OneElectronMatrix;
class TwoElectronMatrix;

class MNDOMethod : public Utils::ScfMethod {
 public:
  MNDOMethod();
  ~MNDOMethod() override;

  void setStructure(const Utils::AtomCollection& atoms, std::string parameterPath = "");
  void readParameters(const std::string& parameterPath);
  void saveParameters(const std::string& fileName);

  NDDOInitializer& getInitializer() {
    return *mndoSettings_;
  }
  const NDDOInitializer& getInitializer() const {
    return *mndoSettings_;
  }

  Parameters& getRawParameters();
  const Parameters& getRawParameters() const;

  const nddo::OneElectronMatrix& getOneElectronMatrix() const;
  const nddo::TwoElectronMatrix& getTwoElectronMatrix() const;

 private:
  std::shared_ptr<NDDOInitializer> mndoSettings_;
  std::shared_ptr<FockMatrix> mndoFock_;
};

} // namespace nddo

} // namespace Sparrow
} // namespace Scine
#endif // SPARROW_MNDOMETHOD_H