CISSigmaVectorEvaluator.h

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#ifndef SPARROW_CISSIGMAVECTOREVALUATOR_H
#define SPARROW_CISSIGMAVECTOREVALUATOR_H

#include "CISData.h"
#include <Sparrow/Implementations/Nddo/TimeDependent/LinearResponse/CISPseudoDensityBuilder.h>
#include <Sparrow/Implementations/TimeDependent/TimeDependentUtils.h>
#include <Utils/DataStructures/OccupiedMolecularOrbitals.h>
#include <Utils/Math/IterativeDiagonalizer/SigmaVectorEvaluator.h>
#include <Eigen/Core>
#include <Eigen/Sparse>
#include <vector>

namespace Scine {
namespace Sparrow {
template<Utils::Reference restrictedness>
class CISMatrixAOFockBuilderBase;
template<Utils::Reference restrictedness>
class CISSigmaVectorEvaluator final : public Utils::SigmaVectorEvaluator {
 public:
  explicit CISSigmaVectorEvaluator(CISData cisData, const ExcitedStatesParam& excitedStatesParam,
                                   const Utils::SpinAdaptedContainer<restrictedness, Eigen::VectorXd>& energyDifferenceVector,
                                   const std::vector<std::multimap<double, int, std::greater<double>>>& integralsThresholds,
                                   std::vector<int> orderMap,
                                   Utils::SpinTransition spinBlock = Utils::SpinTransition::Singlet);
  ~CISSigmaVectorEvaluator() final;

  const Eigen::MatrixXd& evaluate(const Eigen::MatrixXd& guessVectors) const final;

 private:
  std::map<int, std::vector<int>>
  generateAtomPairList(const Utils::SpinAdaptedContainer<restrictedness, Eigen::MatrixXd>& guessVector) const;
  void collapsed(int newSubspaceDimension) final;
  mutable Eigen::MatrixXd currentSigmaMatrix_;
  CISData cisData_;
  std::shared_ptr<CISMatrixAOFockBuilderBase<restrictedness>> aoFockBuilder_;
  Utils::SpinAdaptedContainer<restrictedness, Eigen::VectorXd> energyDifferenceVector_;
  Utils::SpinTransition spinBlock_{Utils::SpinTransition::Singlet};
  std::shared_ptr<CISPseudoDensityBuilder<restrictedness>> pseudoDensityBuilder_;
  std::shared_ptr<Utils::SpinAdaptedContainer<restrictedness, Eigen::MatrixXd>> occupiedOrbitals_;
  std::shared_ptr<Utils::SpinAdaptedContainer<restrictedness, Eigen::MatrixXd>> virtualOrbitals_;
  const std::vector<std::multimap<double, int, std::greater<double>>>& integralsThresholds_;
  std::vector<int> orderMap_;
};
} // namespace Sparrow
} // namespace Scine

#endif // SPARROW_CISSIGMAVECTOREVALUATOR_H