DM2.h

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#ifndef DM2_H
#define DM2_H

#include <iostream>
#include <memory>
#include <vector>

#include "helpers.h"
#include "Molecule.h"
#include "Permutation.h"

// dark magic to get the friend operator<< to work...
namespace doci { class DM2; }
std::ostream &operator<<(std::ostream &,doci::DM2 &);

namespace doci {

class DM2
{
   friend std::ostream &::operator<<(std::ostream &,doci::DM2 &);

   public:
      DM2(unsigned int, unsigned int);

      DM2(const Molecule &);

      DM2(const DM2 &);

      DM2(DM2 &&);

      virtual ~DM2() = default;

      DM2& operator=(const DM2 &);

      DM2& operator=(DM2 &&);

      DM2& operator=(double);

      double operator()(int, int, int, int) const;

      DM2& operator+=(const DM2 &);

      void WriteToFile(const std::string) const;

      static DM2 ReadFromFile(const std::string);

      unsigned int get_n_electrons() const;

      unsigned int get_n_sp() const;

      void Build(Permutation &, std::vector<double> &);

      void BuildHamiltonian(const Molecule &);

      double Dot(const DM2 &) const;

      double Trace() 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;

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

   private:

      void build_iter(Permutation& , std::vector<double> &, unsigned int , unsigned int , DM2 &);

      void fill_lists(unsigned int);

      static std::unique_ptr<helpers::matrix> sp2tp;

      static std::unique_ptr<helpers::matrix> tp2sp;

      std::unique_ptr<helpers::matrix> block;

      std::vector<double> diag;

      unsigned int N;
};

}

#endif /* DM2_H */

/* vim: set ts=3 sw=3 expandtab :*/