PM6MethodWrapper.h

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#ifndef SPARROW_PM6METHODWRAPPER_H
#define SPARROW_PM6METHODWRAPPER_H

/* Internal Includes */

#include <Sparrow/Implementations/Nddo/NDDOMethodWrapper.h>
#include <Sparrow/Implementations/Nddo/Pm6/PM6Method.h>
/* External Includes */
#include <Utils/Technical/CloneInterface.h>
#include <string>

namespace Scine {
namespace Sparrow {
class PM6MethodWrapper final : public Utils::CloneInterface<PM6MethodWrapper, NDDOMethodWrapper, Core::Calculator> {
 public:
  static constexpr const char* model = "PM6";

  PM6MethodWrapper();
  // Rule of 5
  PM6MethodWrapper(const PM6MethodWrapper& rhs);
  PM6MethodWrapper& operator=(const PM6MethodWrapper& rhs);
  PM6MethodWrapper(PM6MethodWrapper&& rhs) = delete;
  PM6MethodWrapper& operator=(PM6MethodWrapper&& rhs) = delete;
  ~PM6MethodWrapper() final;
  std::string name() const final;
  void applySettings() final;

  void addElectronicContribution(std::shared_ptr<Utils::AdditiveElectronicContribution> contribution) final;

 private:
  bool successfulCalculation() const final;
  Eigen::MatrixXd getOneElectronMatrix() const final;
  Utils::SpinAdaptedMatrix getTwoElectronMatrix() const final;

  Utils::DensityMatrix getDensityMatrixGuess() const final;
  void initialize() final;

  CISData getCISDataImpl() const final;
  Utils::LcaoMethod& getLcaoMethod() final;
  const Utils::LcaoMethod& getLcaoMethod() const final;
  void calculateImpl(Utils::Derivative requiredDerivative) final;
  nddo::PM6Method method_;
};

} /* namespace Sparrow */
} /* namespace Scine */

#endif /* SPARROW_PM6METHODWRAPPER_H */