Hamiltonian.h

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/*
   CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
   Copyright (C) 2013, 2014 Sebastian Wouters

   This program 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 2 of the License, or
   (at your option) any later version.

   This program 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 this program; if not, write to the Free Software Foundation, Inc.,
   51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
*/

#ifndef HAMILTONIAN_CHEMPS2_H
#define HAMILTONIAN_CHEMPS2_H

#include <string>
#include <memory>

#include "Irreps.h"
#include "TwoIndex.h"
#include "FourIndex.h"
#include "Options.h"

using std::string;

namespace simanneal { class OptIndex; }

namespace CheMPS2{
   class Hamiltonian{

      friend class simanneal::OptIndex;

      public:
      

         Hamiltonian(const int Norbitals, const int nGroup, const int * OrbIrreps);
         

         Hamiltonian(const string file_psi4text);
         

         Hamiltonian(const bool fileh5, const string main_file=HAMILTONIAN_ParentStorageName, const string file_tmat=HAMILTONIAN_TmatStorageName, const string file_vmat=HAMILTONIAN_VmatStorageName);

         Hamiltonian(const Hamiltonian &);

         Hamiltonian(Hamiltonian &&) = default;

         Hamiltonian& operator=(const Hamiltonian &);

         Hamiltonian& operator=(Hamiltonian &&) = default;

         virtual ~Hamiltonian() = default;
         

         int getL() const;


         int getNGroup() const;


         int getOrbitalIrrep(const int nOrb) const;
         

         void setEconst(const double val);
         

         void setTmat(const int index1, const int index2, const double val);
         

         void setVmat(const int index1, const int index2, const int index3, const int index4, const double val);
         

         void addToVmat(const int index1, const int index2, const int index3, const int index4, const double val);
         

         double getEconst() const;
         

         double getTmat(const int index1, const int index2) const;
         

         double getVmat(const int index1, const int index2, const int index3, const int index4) const;
         

         void save(const string file_parent=HAMILTONIAN_ParentStorageName, const string file_tmat=HAMILTONIAN_TmatStorageName, const string file_vmat=HAMILTONIAN_VmatStorageName) const;
         

         void read(const string file_parent=HAMILTONIAN_ParentStorageName, const string file_tmat=HAMILTONIAN_TmatStorageName, const string file_vmat=HAMILTONIAN_VmatStorageName);

         void save2(const string filename) const;

         void read2(const string filename);

         void setNe(int);

         int getNe() const;
         
         void debugcheck() const;

         static Hamiltonian CreateFromH5(const string filename);

         void reset();
      
      private:
      
         //number of orbitals
         int L;

         //number of electrons
         int Ne;
         
         //symmetry info
         Irreps SymmInfo;
         
         //irrep of each orbital
         std::unique_ptr<int []> orb2irrep;
         
         //number of orbitals per irrep
         std::unique_ptr<int []> irrep2num_orb;
         
         //index of an orbital within irrep block
         std::unique_ptr<int []> orb2indexSy;
         
         //1-particle matrix elements
         std::unique_ptr<TwoIndex> Tmat;
         
         //2-particle matrix elements
         std::unique_ptr<FourIndex> Vmat;
         
         //Constant part of the Hamiltonian
         double Econst;
         
         //If filename=="LOADH5" in Hamiltonian::Hamiltonian then the HDF5 Hamiltonian is loaded
         void CreateAndFillFromH5(const string file_parent, const string file_tmat, const string file_vmat);
         
         //If filename!="LOADH5" in Hamiltonian::Hamiltonian then a Psi4 dump in the file with name "filename" is loaded
         void CreateAndFillFromPsi4dump(const string filename);
         
   };
}

#endif