PM6Method.h

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#ifndef SPARROW_PM6METHOD_H
#define SPARROW_PM6METHOD_H

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

namespace Scine {
namespace Sparrow {

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

class PM6Method : public Utils::ScfMethod {
 public:
  PM6Method();
  ~PM6Method() override;

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

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

  NDDOInitializer& getInitializer() {
    return *pm6Settings_;
  }
  const NDDOInitializer& getInitializer() const {
    return *pm6Settings_;
  }

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

 private:
  std::shared_ptr<NDDOInitializer> pm6Settings_;
  std::shared_ptr<FockMatrix> pm6Fock_;
};

} // namespace nddo

} // namespace Sparrow
} // namespace Scine
#endif // SPARROW_PM6METHOD_H