NDDODipoleMatrixCalculator.h

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#ifndef SPARROW_DIPOLEMATRTIXCALCULATOR_H
#define SPARROW_DIPOLEMATRTIXCALCULATOR_H

#include "Sparrow/Implementations/Nddo/Utils/DipoleUtils/GTODipoleMatrixBlock.h"
#include <Sparrow/Implementations/DipoleMatrixCalculator.h>
#include <Utils/DataStructures/DipoleMatrix.h>
#include <Eigen/Core>
#include <memory>
#include <vector>

namespace Scine {
namespace Utils {
class AtomsOrbitalsIndexes;
class MolecularOrbitals;
} // namespace Utils

namespace Sparrow {
namespace nddo {
class ElementParameters;
} // namespace nddo

template<class NDDOMethod>
class NDDODipoleMatrixCalculator final : public DipoleMatrixCalculator {
 public:
  static std::unique_ptr<NDDODipoleMatrixCalculator<NDDOMethod>> create(NDDOMethod& method);

  ~NDDODipoleMatrixCalculator() final;
  const Utils::DipoleMatrix& getAODipoleMatrix() const final;
  Utils::DipoleMatrix getMODipoleMatrix() const final;
  void setAODipoleMatrix(Utils::DipoleMatrix dipoleMatrix) final;
  void fillDipoleMatrix(const Eigen::RowVector3d& dipoleEvaluationCoordinate) final;
  void initialize() final;
  void setIntegralMethod(const IntegralMethod& IntegralMethod) final;
  bool isValid() const final;
  void invalidate() final;

 private:
  explicit NDDODipoleMatrixCalculator(NDDOMethod& method);
  Utils::DipoleMatrix calculateMODipoleMatrixRestricted() const;
  Utils::DipoleMatrix calculateMODipoleMatrixUnrestricted() const;
  int nAOs_;
  const Utils::AtomsOrbitalsIndexes& aoIndexes_;
  const Utils::ElementTypeCollection& elementTypes_;
  const Utils::PositionCollection& positions_;
  const nddo::ElementParameters& elementParameters_;
  const Eigen::MatrixXd& overlapMatrix_;
  const Utils::MolecularOrbitals& molecularOrbitals_;
  Utils::DipoleMatrix dipoleMatrix_;
  int nAtoms_;
  IntegralMethod integralMethod_{IntegralMethod::ObaraSaika};
  bool valid_;
};

} // namespace Sparrow
} // namespace Scine

#endif // SPARROW_DIPOLEMATRTIXCALCULATOR_H