CoulombVertexDecomposition.hpp

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#ifndef COULOMB_VERTEX_DECOMPOSITION_DEFINED
#define COULOMB_VERTEX_DECOMPOSITION_DEFINED
 
#include <algorithms/Algorithm.hpp>
#include <DryTensor.hpp>
#include <math/Complex.hpp>
#include <math/RegularizedAlternatingLeastSquares.hpp>
#include <util/Tensor.hpp>
 
namespace sisi4s {
class CoulombVertexDecomposition : public Algorithm {
public:
  ALGORITHM_REGISTRAR_DECLARATION(CoulombVertexDecomposition);
  CoulombVertexDecomposition(std::vector<Argument> const &argumentList);
  virtual ~CoulombVertexDecomposition();
  virtual void run();
  virtual void dryRun();
 
  int64_t rank;
 
  static int64_t constexpr DEFAULT_RANK_SIZE = -1;
 
  static double constexpr DEFAULT_RANK_FACTOR = 3.0;
 
  double Delta;
 
  bool realFactorOrbitals;
  bool normalizedFactorOrbitals;
 
  bool writeSubIterations;
 
  Tensor<complex> *GammaGqr;
  Tensor<complex> *composedGammaGqr;
  CTF::Matrix<complex> *PiqR;
  CTF::Matrix<complex> *PirR;
  CTF::Matrix<complex> *LambdaGR;
 
  AlternatingLeastSquaresRegularizationEstimator *regularizationEstimator;
 
  static constexpr int64_t DEFAULT_MAX_ITERATIONS = 32;
  static constexpr double DEFAULT_DELTA = 0.0;
  static constexpr double DEFAULT_SWAMPING_THRESHOLD = 1.0;
  static constexpr double DEFAULT_REGULARIZATION_FRICTION = 0.125;
  static constexpr bool DEFAULT_REAL_FACTOR_ORBITALS = false;
  static constexpr bool DEFAULT_NORMALIZED_FACTOR_ORBITALS = false;
  static constexpr bool DEFAULT_WRITE_SUB_ITERATIONS = false;
 
  static const std::string SYMMETRIC;
  static const std::string HERMITIAN;
  static const std::string PSEUDO_INVERSE;
 
protected:
  void fit(int64_t iterationsCount);
  void dryFit(DryTensor<complex> *GammaGqr,
              DryTensor<complex> *PiqR,
              DryTensor<complex> *PirR,
              DryTensor<complex> *LambdaGR,
              DryTensor<complex> *composedGammaGqr);
  void normalizePi(Tensor<complex> &Pi);
  void realizePi(Tensor<complex> &Pi);
 
  void iterateQuadraticFactor(int iterationsCount);
 
  void computeOutgoingPi();
 
  double getDelta();
};
} // namespace sisi4s
 
#endif