DMRGSCFmatrix.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 DMRGSCFMATRIX_CHEMPS2_H
#define DMRGSCFMATRIX_CHEMPS2_H

#include "DMRGSCFindices.h"

namespace CheMPS2{
   class DMRGSCFmatrix{

      public:


         DMRGSCFmatrix( const DMRGSCFindices * iHandler );

         virtual ~DMRGSCFmatrix();

         void clear();

         void identity();


         void set( const int irrep, const int p, const int q, const double val );


         double get( const int irrep, const int p, const int q ) const;


         double * getBlock( const int irrep );


         double rms_deviation( const DMRGSCFmatrix * other ) const;


         static void write( const string filename, const DMRGSCFindices * idx, double ** storage );


         static void read( const string filename, const int n_irreps, double ** storage );

         #ifdef CHEMPS2_MPI_COMPILATION

         void broadcast( const int ROOT );
         #endif

      protected:

         const DMRGSCFindices * iHandler;

         double ** entries;

         int num_irreps;

   };
}

#endif