CISData.h

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#ifndef SPARROW_CISDATA_H
#define SPARROW_CISDATA_H

#include <Sparrow/Implementations/Nddo/Utils/IntegralsEvaluationUtils/TwoCenterIntegralContainer.h>
#include <Sparrow/Implementations/Nddo/Utils/IntegralsEvaluationUtils/oneCenterIntegralContainer.h>
#include <Sparrow/Implementations/TimeDependent/LinearResponseData.h>
#include <Utils/DataStructures/AtomsOrbitalsIndexes.h>
#include <Utils/DataStructures/MolecularOrbitals.h>
#include <Utils/DataStructures/SingleParticleEnergies.h>
namespace Scine {
namespace Sparrow {

struct CISData : public LinearResponseData {
  const nddo::OneCenterIntegralContainer& oneCenterIntegrals;
  const nddo::TwoCenterIntegralContainer& twoCenterIntegrals;

  CISData(const nddo::OneCenterIntegralContainer& oneCenterIntegralContainer,
          const nddo::TwoCenterIntegralContainer& twoCenterIntegralContainer, const Utils::MolecularOrbitals& MOs,
          const Utils::SingleParticleEnergies& orbitalEnergies, Utils::AtomsOrbitalsIndexes aoIndex,
          const Utils::ElementTypeCollection& elements, const Utils::LcaoUtils::ElectronicOccupation& occupation,
          const Eigen::MatrixXd& overlapMatrix)
    : LinearResponseData(MOs, orbitalEnergies, std::move(aoIndex), elements, occupation, overlapMatrix),
      oneCenterIntegrals(oneCenterIntegralContainer),
      twoCenterIntegrals(twoCenterIntegralContainer) {
  }

  template<class NDDOMethod>
  static CISData constructCISDataFromNDDOMethod(const NDDOMethod& method) {
    return CISData(method.getTwoElectronMatrix().getOneCenterIntegrals(),
                   method.getTwoElectronMatrix().getTwoCenterIntegrals(), method.getMolecularOrbitals(),
                   method.getSingleParticleEnergies(), method.getInitializer().getAtomsOrbitalsIndexes(),
                   method.getElementTypes(), method.getElectronicOccupation(), method.getOverlapMatrix());
  }
};

} // namespace Sparrow
} // namespace Scine
#endif // SPARROW_CISDATA_H