TDDFTBData.h

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#ifndef SPARROW_TDDFTBDATA_H
#define SPARROW_TDDFTBDATA_H

#include <Sparrow/Implementations/TimeDependent/LinearResponseData.h>
#include <Utils/DataStructures/AtomsOrbitalsIndexes.h>
#include <Utils/DataStructures/MolecularOrbitals.h>
#include <Utils/DataStructures/SingleParticleEnergies.h>
#include <Utils/Typenames.h>
#include <memory>

namespace Scine {
namespace Sparrow {

class TDDFTBData : public LinearResponseData {
 public:
  std::shared_ptr<Eigen::MatrixXd> gammaMatrix;
  std::shared_ptr<Eigen::VectorXd> spinConstants;

  TDDFTBData(const Utils::MolecularOrbitals& MOs, const Utils::SingleParticleEnergies& orbitalEnergies,
             Utils::AtomsOrbitalsIndexes aoIndex, const Utils::ElementTypeCollection& elements,
             const Utils::LcaoUtils::ElectronicOccupation& occupation, const Eigen::MatrixXd& overlapMatrix,
             const Eigen::MatrixXd& gMatrix, std::shared_ptr<Eigen::VectorXd> spinConstantVector)
    : LinearResponseData(MOs, orbitalEnergies, std::move(aoIndex), elements, occupation, overlapMatrix) {
    gammaMatrix = std::make_shared<Eigen::MatrixXd>(gMatrix);
    spinConstants = std::move(spinConstantVector);
  }

  template<class DFTBMethod>
  static TDDFTBData constructTDDFTBDataFromDFTBMethod(const DFTBMethod& method) {
    return TDDFTBData(method.getMolecularOrbitals(), method.getSingleParticleEnergies(),
                      method.getInitializer()->getAtomsOrbitalsIndexes(), method.getElementTypes(),
                      method.getElectronicOccupation(), method.getOverlapMatrix(), method.calculateGammaMatrix(),
                      method.calculateSpinConstantVector());
  }
};
} // namespace Sparrow
} // namespace Scine

#endif // SPARROW_TDDFTBDATA_H