NDDODipoleMomentCalculator.h

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#ifndef SPARROW_NDDODIPOLEMOMENTCALCULATOR_H
#define SPARROW_NDDODIPOLEMOMENTCALCULATOR_H

#include <Sparrow/Implementations/DipoleMomentCalculator.h>
#include <Utils/DataStructures/DipoleMatrix.h>
#include <Utils/Typenames.h>
#include <memory>
#include <vector>

namespace Scine {
namespace Sparrow {
class DipoleMatrixCalculator;
template<class NDDOMethod>
class NDDODipoleMomentCalculator final : public DipoleMomentCalculator {
 public:
  static std::unique_ptr<NDDODipoleMomentCalculator<NDDOMethod>> create(NDDOMethod& method,
                                                                        DipoleMatrixCalculator& dipoleMatrixCalculator);
  ~NDDODipoleMomentCalculator() final;

  Eigen::RowVector3d calculate() const final;

  void useNDDOApproximation(bool useNDDOApprox);

 private:
  // Implementation of the calculate method.
  Eigen::RowVector3d calculateWithNDDOApproximation(std::vector<double> atomicCharges, Utils::PositionCollection positions,
                                                    Eigen::MatrixXd densityMatrix, Utils::ElementTypeCollection elements,
                                                    std::vector<int> nrAOs, std::vector<double> chargeSeparationSP,
                                                    std::vector<double> chargeSeparationPD) const;
  Eigen::RowVector3d calculateWithDipoleMatrix(std::vector<double> coreCharges, Utils::PositionCollection positions,
                                               Eigen::MatrixXd densityMatrix, Utils::DipoleMatrix dipoleMatrix,
                                               Eigen::MatrixXd overlapMatrix,
                                               Eigen::RowVector3d dipoleEvaluationCoordinate) const;
  // Private constructor.
  NDDODipoleMomentCalculator(NDDOMethod& method, DipoleMatrixCalculator& dipoleMatrixCalculator);

  NDDOMethod& method_;
  DipoleMatrixCalculator& dipoleMatrixCalculator_;

  bool useNDDOApproximation_{true};
};

} // namespace Sparrow
} // namespace Scine

#endif // SPARROW_NDDODIPOLEMOMENTCALCULATOR_H