ParticleHoleCoulombVertexDecomposition.hpp

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#ifndef PARTICLE_HOLE_COULOMB_VERTEX_DECOMPOSITION_DEFINED
#define PARTICLE_HOLE_COULOMB_VERTEX_DECOMPOSITION_DEFINED
 
#include <algorithms/Algorithm.hpp>
#include <math/Complex.hpp>
#include <math/RegularizedAlternatingLeastSquares.hpp>
#include <DryTensor.hpp>
#include <util/Tensor.hpp>
 
namespace sisi4s {
class ParticleHoleCoulombVertexDecomposition : public Algorithm {
public:
  ALGORITHM_REGISTRAR_DECLARATION(ParticleHoleCoulombVertexDecomposition);
  ParticleHoleCoulombVertexDecomposition(
      std::vector<Argument> const &argumentList);
  virtual ~ParticleHoleCoulombVertexDecomposition();
  virtual void run();
  virtual void dryRun();
 
  int64_t rank;
 
  double Delta;
 
  int epsilonStep;
 
  bool realFactorOrbitals;
  bool normalizedFactorOrbitals;
 
  Tensor<complex> *GammaGai;
  Tensor<complex> *Gamma0Gai;
  Tensor<complex> *PiiR;
  Tensor<complex> *PiaR;
  Tensor<complex> *LambdaGR;
 
  AlternatingLeastSquaresRegularizationEstimator *regularizationEstimatorPiiR,
      *regularizationEstimatorPiaR, *regularizationEstimatorLambdaGR;
 
  static int64_t constexpr DEFAULT_MAX_ITERATIONS = 32;
  static double constexpr DEFAULT_DELTA = 0.0;
  static int constexpr DEFAULT_EPSILON_STEP = 0;
  static double constexpr DEFAULT_SWAMPING_THRESHOLD = 1.0;
  static double constexpr DEFAULT_REGULARIZATION_FRICTION = 0.125;
  static bool constexpr DEFAULT_REAL_FACTOR_ORBITALS = false;
  static bool constexpr DEFAULT_NORMALIZED_FACTOR_ORBITALS = false;
 
protected:
  double mp2Energy;
 
  void fit(int64_t iterationsCount);
  void dryFit(DryTensor<complex> *GammaGai,
              DryTensor<complex> *PiaR,
              DryTensor<complex> *PiiR,
              DryTensor<complex> *LambdaGR,
              DryTensor<complex> *Gamma0Gai);
  void normalizePi(Tensor<complex> &Pi);
  void realizePi(Tensor<complex> &Pi);
 
  void evaluateMp2Error();
  double evaluateMp2(Tensor<complex> &Gamma);
  void dryEvaluateMp2(DryTensor<complex> &Gamma);
};
} // namespace sisi4s
 
#endif