TPM.h

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/* 
 * @BEGIN LICENSE
 *
 * Copyright (C) 2014-2015  Ward Poelmans
 *
 * This file is part of v2DM-DOCI.
 * 
 * v2DM-DOCI is free software: you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation, either version 3 of the License, or
 * (at your option) any later version.
 *
 * Foobar is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with Foobar.  If not, see <http://www.gnu.org/licenses/>.
 *
 * @END LICENSE
 */

#ifndef TPM_H
#define TPM_H

#include <iostream>
#include <memory>
#include <string>
#include <functional>
#include <hdf5.h>

#include "Container.h"
#include "helpers.h"

namespace doci2DM
{

class SUP;
class Lineq;
class PHM;

class TPM: public Container
{
   friend std::ostream &operator<<(std::ostream &output,doci2DM::TPM &tpm);

   public:

      TPM(int L, int N);

      TPM(const TPM &) = default;

      TPM(TPM &&) = default;

      virtual ~TPM() = default;

      TPM& operator=(const TPM &) = default;

      TPM& operator=(TPM &&) = default;

      using Container::operator=;

      using Container::operator();

      double operator()(int a, int b, int c, int d) const;

      int gN() const;

      int gL() const;

      int gn() const;

      void HF_molecule(std::string filename);

      void ham(std::function<double(int,int)> &T, std::function<double(int,int,int,int)> &V);

      void WriteToFile(hid_t &group_id) const;

      void WriteToFile(std::string filename) const;

      void ReadFromFile(std::string filename);

      void ReadFromFile(hid_t &group_id);

      double S_2() const;

      void unit();

      void init(const Lineq &);

      void Proj_Tr();

      void collaps(const SUP &, const Lineq &);

      void constr_grad(double t,const SUP &, const TPM &, const Lineq &);

      void Q(const TPM &);

      void Q(double a, double b, double c, const TPM &, bool=false);

      int solve(double t, const SUP &, TPM &, const Lineq &);

      void H(double t,const TPM &, const SUP &, const Lineq &);

      double line_search(double t, SUP &, const TPM &) const;

      double line_search(double t, const TPM &, const TPM &) const;

      void ReadFromFileFull(std::string filename);

      void Proj_E(const Lineq &, int option=0);

      std::vector<TPM> DOCI_constrains() const;

      std::vector<TPM> singlet_constrains() const;

      void S(const TPM &);

      int InverseS(TPM &, const Lineq &);

      double getDiag(int, int) const;

      void G(const PHM &);

      void pairing(double);

      void rotate_doci(int, int, double);

      double calc_rotate_doci(const TPM &, int, int, double) const;

      double calc_rotate_slow_doci(const TPM &, int, int, double) const;

      std::pair<double,bool> find_min_angle_doci(const TPM &, int, int, double=0) const;

      double calc_rotate(int k, int l, double theta, std::function<double(int,int)> &T, std::function<double(int,int,int,int)> &V) const;

      double calc_rotate_slow(int k, int l, double theta, std::function<double(int,int)> &T, std::function<double(int,int,int,int)> &V) const;

      std::pair<double,bool> find_min_angle(int k, int l, double start_angle, std::function<double(int,int)> &T, std::function<double(int,int,int,int)> &V) const;

      void rotate(int, int, double, std::function<double(int,int)> &, std::function<double(int,int,int,int)> &);

      void WriteFullToFile(std::string filename) const;

      void WriteFullToFile(hid_t& group) const;

      static TPM CreateFromFile(std::string filename);

   private:

      void constr_lists(int L);

      int N;

      int L;

      int n;

      static std::unique_ptr<helpers::tmatrix<unsigned int>> s2t;

      static std::unique_ptr<helpers::tmatrix<unsigned int>> t2s;
};

}

#endif

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