GuessPropagator.h

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#include <Sparrow/Implementations/TimeDependent/LinearResponseCalculator.h>
#include <Utils/Typenames.h>
#include <deque>

namespace Scine {
namespace Sparrow {
namespace RealTimeSpectroscopy {

class GuessPropagator {
 public:
  auto calculateGuessAtNewPosition(const Utils::PositionCollection& newPositions)
      -> std::shared_ptr<LinearResponseCalculator::GuessSpecifier>;

  void record(const LinearResponseCalculator::GuessSpecifier& excitedState);
  void record(const Utils::PositionCollection& positions);

  void setDimension(int diisDimension);

  void reset();

 private:
  enum class SpectralType { Singlet, Unrestricted };
  Eigen::MatrixXd calculateOverlapMatrix(const Utils::PositionCollection& positions) const;
  Eigen::MatrixXd calculateErrorVectors(const Utils::PositionCollection& newPosition) const;
  Eigen::VectorXd calculateRhsVector() const;

  std::deque<Eigen::MatrixXd> excitedStatesHistory_;
  std::deque<Utils::PositionCollection> positionsHistory_;
  int maxHistoryDimension_ = 4;
  SpectralType symmetry_;
};

} // namespace RealTimeSpectroscopy
} // namespace Sparrow
} // namespace Scine