DOCIHamtilonian.h

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#ifndef DOCI_HAMILTONIAN_H
#define DOCI_HAMILTONIAN_H

#include <vector>
#include <memory>

#include "Permutation.h"
#include "Molecule.h"
#include "SparseMatrix_CRS.h"

namespace doci {

class DOCIHamiltonian
{
   public:
      DOCIHamiltonian(const Permutation &,const Molecule &);

      DOCIHamiltonian(const Molecule &);

      DOCIHamiltonian(Molecule &&mol);

      DOCIHamiltonian(const DOCIHamiltonian &);

      DOCIHamiltonian(DOCIHamiltonian &&) = default;

      virtual ~DOCIHamiltonian() = default;

      DOCIHamiltonian& operator=(const DOCIHamiltonian &);

      DOCIHamiltonian& operator=(DOCIHamiltonian &&) = default;

      Molecule const & getMolecule() const;

      Molecule & getMolecule();

      Permutation const & getPermutation() const;

      unsigned int getdim() const;

      void Build();

      std::pair< std::vector<double>,helpers::matrix > DiagonalizeFull() const;

      std::pair< double,std::vector<double> > Diagonalize() const;

      double CalcEnergy() const;

      std::vector<double> CalcEnergy(int) const;

      static unsigned int CountBits(mybitset);

      static int CalcSign(unsigned int i,unsigned int j, const mybitset a);

      void SaveToFile(std::string) const;

      void ReadFromFile(std::string);
   private:

      void Diagonalize_arpack(double &energy, std::vector<double> &eigv, bool eigvec) const;

      void Build_iter(Permutation &, helpers::SparseMatrix_CRS &,unsigned long long, unsigned long long, Molecule &);

      std::unique_ptr<Permutation> permutations;

      std::unique_ptr<Molecule> molecule;

      std::unique_ptr<helpers::SparseMatrix_CRS> mat;
};

}

#endif /* DOCI_HAMILTONIAN_H */

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