DFTB2MethodWrapper.h

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#ifndef SPARROW_DFTB2METHODWRAPPER_H
#define SPARROW_DFTB2METHODWRAPPER_H

/* Internal Includes */
#include <Sparrow/Implementations/Dftb/DFTBMethodWrapper.h>
#include <Sparrow/Implementations/Dftb/Dftb2/DFTB2.h>
/* External Includes */
#include <string>

namespace Scine {

namespace Utils {
class AdditiveElectronicContribution;
} // namespace Utils

namespace Sparrow {
class DFTB2MethodWrapper final : public Utils::CloneInterface<DFTB2MethodWrapper, DFTBMethodWrapper, Core::Calculator> {
 public:
  static constexpr const char* model = "DFTB2";

  DFTB2MethodWrapper();
  // Rule of 5
  DFTB2MethodWrapper(const DFTB2MethodWrapper& rhs);
  DFTB2MethodWrapper& operator=(const DFTB2MethodWrapper& rhs);
  DFTB2MethodWrapper(DFTB2MethodWrapper&& rhs) = delete;
  DFTB2MethodWrapper& operator=(DFTB2MethodWrapper&& rhs) = delete;
  ~DFTB2MethodWrapper() final;
  std::string name() const final;
  void applySettings() final;
  void addElectronicContribution(std::shared_ptr<Utils::AdditiveElectronicContribution> contribution) final;

 private:
  TDDFTBData getTDDFTBDataImpl() const final;
  bool successfulCalculation() const final;
  Utils::DensityMatrix getDensityMatrixGuess() const final;
  void initialize() final;
  void calculateImpl(Utils::Derivative requiredDerivative) final;
  const Utils::LcaoMethod& getLcaoMethod() const final;
  Utils::LcaoMethod& getLcaoMethod() final;

  dftb::DFTB2 method_;
};

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

#endif /* SPARROW_DFTB2METHODWRAPPER_H */