LinearResponseData.h

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#ifndef SPARROW_LINEARRESPONSEDATA_H
#define SPARROW_LINEARRESPONSEDATA_H

#include <Utils/DataStructures/AtomsOrbitalsIndexes.h>
#include <Utils/DataStructures/MolecularOrbitals.h>
#include <Utils/DataStructures/SingleParticleEnergies.h>
#include <Utils/Scf/LcaoUtils/ElectronicOccupation.h>
#include <Utils/Typenames.h>
#include <map>
#include <memory>
#include <vector>

namespace Scine {
namespace Sparrow {

struct LinearResponseData {
  const Utils::MolecularOrbitals& molecularOrbitals;
  const Utils::SingleParticleEnergies& MOEnergies;
  const Utils::AtomsOrbitalsIndexes AOInfo;
  const Utils::ElementTypeCollection& elements;
  const Eigen::MatrixXd& overlapMatrix;
  const Utils::LcaoUtils::ElectronicOccupation& occupation;

  LinearResponseData(const Utils::MolecularOrbitals& MOs, const Utils::SingleParticleEnergies& orbitalEnergies,
                     Utils::AtomsOrbitalsIndexes aoIndex, const Utils::ElementTypeCollection& elements,
                     const Utils::LcaoUtils::ElectronicOccupation& occupation, const Eigen::MatrixXd& overlapMatrix)
    : molecularOrbitals(MOs),
      MOEnergies(orbitalEnergies),
      AOInfo(std::move(aoIndex)),
      elements(elements),
      overlapMatrix(overlapMatrix),
      occupation(occupation) {
  }
};

} // namespace Sparrow
} // namespace Scine

#endif // SPARROW_LINEARRESPONSEDATA_H