DMRGSCFwtilde.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 DMRGSCFWTILDE_CHEMPS2_H
#define DMRGSCFWTILDE_CHEMPS2_H

#include "DMRGSCFindices.h"

namespace CheMPS2{
   class DMRGSCFwtilde{

      public:
      

         DMRGSCFwtilde(DMRGSCFindices * iHandler_in);
         
         virtual ~DMRGSCFwtilde();
         
         void clear();
         

         void set(const int irrep_pq, const int irrep_rs, const int p, const int q, const int r, const int s, const double val);


         double get(const int irrep_pq, const int irrep_rs, const int p, const int q, const int r, const int s) const;
         

         double * getBlock(const int irrep_pq, const int irrep_rs, const int p, const int r);
      
      private:
      
         // The information on the occupied, active, and virtual spaces
         DMRGSCFindices * iHandler;
         
         int * Nocc_dmrg;
         
         // The elements: w_tilde[ I_pq ][ I_rs ][ p + ( Nocc[I_pq] + Ndmrg[I_pq] ) * r ][ q + Ntotal[I_pq] * s ]
         double **** wmattilde;

   };
}

#endif