DFTBDipoleMatrixCalculator.h

Go to the documentation of this file.

#ifndef SPARROW_DFTBDIPOLEMATRIXCALCULATOR_H
#define SPARROW_DFTBDIPOLEMATRIXCALCULATOR_H

#include "TransitionChargesCalculator.h"
#include <Sparrow/Implementations/DipoleMatrixCalculator.h>
#include <Utils/DataStructures/DipoleMatrix.h>
#include <Utils/Typenames.h>
#include <memory>

namespace Scine {

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

namespace Sparrow {

template<class DFTBMethod>
class DFTBDipoleMatrixCalculator final : public DipoleMatrixCalculator {
 public:
  static std::unique_ptr<DFTBDipoleMatrixCalculator<DFTBMethod>> create(DFTBMethod& method);
  ~DFTBDipoleMatrixCalculator() final;
  DFTBDipoleMatrixCalculator(DFTBDipoleMatrixCalculator&&) = default;
  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;
  void invalidate() final;
  bool isValid() const final;

 private:
  explicit DFTBDipoleMatrixCalculator(DFTBMethod& method);
  bool valid_{false};
  Utils::DipoleMatrix dipoleMatrixMO_;
  const DFTBMethod& method_;

  const Utils::PositionCollection positions_;
  const Utils::MolecularOrbitals& coefficientMatrix_;
  const Eigen::MatrixXd& overlapMatrix_;
  const Utils::AtomsOrbitalsIndexes& aoIndex_;
};

} // namespace Sparrow
} // namespace Scine

#endif // SPARROW_DFTBDIPOLEMATRIXCALCULATOR_H