BasisPruner.h

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#ifndef SPARROW_BASISPRUNER_H
#define SPARROW_BASISPRUNER_H
#include "OrderedInput.h"
#include <Sparrow/Implementations/TimeDependent/LinearResponseCalculator.h>
#include <Utils/Math/IterativeDiagonalizer/SigmaVectorEvaluator.h>
#include <Utils/Math/IterativeDiagonalizer/SpinAdaptedEigenContainer.h>
#include <vector>

namespace Scine {
namespace Utils {
enum class SpinTransition;
class DipoleMatrix;
class Excitation;
} // namespace Utils
namespace Sparrow {

struct NumberOfConfigurations {
  int number;
};

struct EnergyThreshold {
  double threshold;
};
struct PerturbativeThreshold {
  double threshold;
};

template<Utils::Reference restrictedness>
class BasisPruner {
 public:
  using BoolVector = Eigen::Matrix<bool, -1, 1>;
  BasisPruner(const OrderedInput<restrictedness>& input, std::shared_ptr<Eigen::MatrixXd> gammaMatrix,
              std::shared_ptr<Eigen::VectorXd> spinConstants);

  auto prune(EnergyThreshold enThresh, PerturbativeThreshold ptThresh,
             Utils::SpinTransition spinBlock = Utils::SpinTransition::Singlet) -> OrderedInput<restrictedness>;

  auto prune(NumberOfConfigurations nRoots, PerturbativeThreshold ptThresh,
             Utils::SpinTransition spinBlock = Utils::SpinTransition::Singlet) -> OrderedInput<restrictedness>;

  auto getNumberOfRootsUnderThreshold() const -> int {
    return nBasisFunctionsUnderThreshold_;
  }

  auto prune(const LinearResponseCalculator::GuessSpecifier& matrixToPrune) const
      -> std::shared_ptr<LinearResponseCalculator::GuessSpecifier>;

 private:
  auto generatePruningInformation(EnergyThreshold enThresh, PerturbativeThreshold ptThresh, Utils::SpinTransition spinBlock)
      -> void;
  auto generatePruningInformation(NumberOfConfigurations nRoots, PerturbativeThreshold ptThresh,
                                  Utils::SpinTransition spinBlock) -> void;
  auto perturbativeCorrection(PerturbativeThreshold ptThresh, Utils::SpinTransition spinBlock) -> void;
  auto assembleResult(Utils::SpinTransition spinBlock) -> OrderedInput<restrictedness>;
  auto perturbationContributionVector(int nOfSecondary, Utils::SpinTransition spinBlock) -> Eigen::VectorXd;
  auto generateEnergyWeightingMatrix(Utils::SpinTransition spinBlock);

  auto generatePerturbationMatrix(const Eigen::MatrixXd& primaryCharges, const Eigen::MatrixXd& secondaryCharges,
                                  Utils::SpinTransition spinBlock) -> Eigen::MatrixXd;

  auto conditionalFillData(OrderedInput<restrictedness>& prunedData) const -> void;

  auto generateDiagonalCouplings(const Eigen::VectorXd& energies) -> Eigen::VectorXd;

  auto check(Utils::SpinTransition spinBlock) const -> void;

  std::shared_ptr<Eigen::MatrixXd> gammaMatrix_;
  std::shared_ptr<Eigen::VectorXd> spinConstants_;
  OrderedInput<restrictedness> input_;
  int nBasisFunctionsAfterPruning_;
  int nBasisFunctionsUnderThreshold_;
  BoolVector isIncluded_;
};

} // namespace Sparrow
} // namespace Scine
#endif // SPARROW_BASISPRUNER_H