LocalMinimizer.h

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/* 
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 * Copyright (C) 2014-2015  Ward Poelmans
 *
 * This file is part of v2DM-DOCI.
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 * v2DM-DOCI is free software: you can redistribute it and/or modify
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#ifndef LOCALMINIMIZER_H
#define LOCALMINIMIZER_H

#include <memory>
#include <vector>
#include <tuple>
#include <random>

#include "Method.h"
#include "Hamiltonian.h"
#include "UnitaryMatrix.h"
#include "OrbitalTransform.h"

namespace doci2DM {
   class PotentialReduction;
   class BoundaryPoint;
}

namespace simanneal {

class LocalMinimizer
{
   public:
      LocalMinimizer(const CheMPS2::Hamiltonian &);

      LocalMinimizer(CheMPS2::Hamiltonian &&);

      virtual ~LocalMinimizer();

      int Minimize(bool dist_choice=false, int start_iters=0);

      double get_energy() const;

      double calc_new_energy();

      double calc_new_energy(const CheMPS2::Hamiltonian &);

      void calc_energy();

      simanneal::UnitaryMatrix& get_Optimal_Unitary();

      CheMPS2::Hamiltonian& getHam() const;

      OrbitalTransform& getOrbitalTf() const;

      doci2DM::Method& getMethod() const;

      void UseBoundaryPoint();

      void UsePotentialReduction();

      doci2DM::PotentialReduction& getMethod_PR() const;

      doci2DM::BoundaryPoint& getMethod_BP() const;

      std::vector<std::tuple<int,int,double,double>> scan_orbitals();

      double get_conv_crit() const;

      void set_conv_crit(double);

      void set_conv_steps(int);

      int choose_orbitalpair(std::vector<std::tuple<int,int,double,double>> &);

      int Minimize_noOpt(double stopcrit);

      int Minimize_hybrid();

   private:

      double conv_crit;

      double energy;

      int conv_steps;

      std::unique_ptr<doci2DM::Method> method;

      std::unique_ptr<CheMPS2::Hamiltonian> ham;

      std::unique_ptr<simanneal::OrbitalTransform> orbtrans;

      std::unique_ptr<simanneal::UnitaryMatrix> opt_unitary;

      std::mt19937 mt;

      std::vector<int> allow_irreps;
};

}

#endif /* LOCALMINIMIZER_H */

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