CISPseudoDensityBuilder.h

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#ifndef SPARROW_CISPSEUDODENSITYBUILDER_H
#define SPARROW_CISPSEUDODENSITYBUILDER_H

#include "CISData.h"
#include <Sparrow/Implementations/TimeDependent/TimeDependentUtils.h>
#include <Eigen/Core>
#include <Eigen/Sparse>
#include <vector>
namespace Scine {
namespace Sparrow {

template<Utils::Reference restrictedness>
class CISPseudoDensityBuilder {
 public:
  using SAMType = Utils::SpinAdaptedContainer<restrictedness, Eigen::MatrixXd>;
  CISPseudoDensityBuilder(const Utils::MolecularOrbitals& molecularOrbitals,
                          const Utils::LcaoUtils::ElectronicOccupation& occupation);
  ~CISPseudoDensityBuilder() = default;
  void constructOrbitals(Eigen::MatrixXd& occupiedOrbitals, Eigen::MatrixXd& virtualOrbitals,
                         const Eigen::MatrixXd& allMOs, const std::vector<int>& filledOrbitals);
  const SAMType getPseudoDensityMatrix(const Utils::SpinAdaptedContainer<restrictedness, Eigen::VectorXd>& guessVector) const;
  SAMType getOccupiedOrbitals() const;
  SAMType getVirtualOrbitals() const;
  Eigen::MatrixXd mapAndMultiply(const Eigen::VectorXd& Vector, const Eigen::MatrixXd& virtualMOs,
                                 const Eigen::MatrixXd& occupiedMOs) const;

 private:
  SAMType occupiedMolecularOrbitals_;
  SAMType virtualMolecularOrbitals_;
};

template<Utils::Reference restrictedness>
Utils::SpinAdaptedContainer<restrictedness, Eigen::MatrixXd> CISPseudoDensityBuilder<restrictedness>::getOccupiedOrbitals() const {
  return occupiedMolecularOrbitals_;
}

template<Utils::Reference restrictedness>
typename CISPseudoDensityBuilder<restrictedness>::SAMType CISPseudoDensityBuilder<restrictedness>::getVirtualOrbitals() const {
  return virtualMolecularOrbitals_;
}

} // namespace Sparrow
} // namespace Scine
#endif // SPARROW_CISPSEUDODENSITYBUILDER_H