DMRGSCFindices.h

/*
   CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
   Copyright (C) 2013-2016 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 DMRGSCFINDICES_CHEMPS2_H
#define DMRGSCFINDICES_CHEMPS2_H

#include "Irreps.h"

namespace CheMPS2{
   class DMRGSCFindices{

      public:
      

         DMRGSCFindices(const int L, const int Group, int * NOCCin, int * NDMRGin, int * NVIRTin);
         
         virtual ~DMRGSCFindices();
         

         int getL() const;
         

         int getGroupNumber() const;
         

         int getNirreps() const;
         

         int getNORB(const int irrep) const;
         

         int getNOCC(const int irrep) const;
         

         int getNDMRG(const int irrep) const;
         

         int getNVIRT(const int irrep) const;
         

         int getDMRGcumulative(const int irrep) const;
         

         int getOrigNOCCstart(const int irrep) const;
         

         int getOrigNDMRGstart(const int irrep) const;
         

         int getOrigNVIRTstart(const int irrep) const;
         

         int * getIrrepOfEachDMRGorbital();
         

         int getOrbitalIrrep(const int index) const;
         

         int getNOCCsum() const;
         

         int getNORBmax() const;
         

         int getROTparamsize() const;
         
         void Print() const;

         
      private:
         
         //Number of orbitals
         int L;
         
         //Irreps controller which contains the group number
         Irreps SymmInfo;
         
         //Number of irreps (follows from Group number)
         int Nirreps;
         
         //Number of orbitals per irrep
         int * NORB;
         
         //Number of occupied orbitals per irrep
         int * NOCC;
         
         //Number of active orbitals per irrep
         int * NDMRG;
         
         //Number of virtual orbitals per irrep
         int * NVIRT;
         
         //Cumulative number of orbitals per irrep
         int * NORBcumulative;
         
         //Cumulative number of active orbitals per irrep
         int * NDMRGcumulative;
         
         //Irrep of each DMRG orbital (to construct HamDMRG)
         int * irrepOfEachDMRGorbital;
         
         //Irrep of each global orbital
         int * irrepOfEachOrbital;
         
   };
}

#endif