Sobject.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 SOBJECT_CHEMPS2_H
#define SOBJECT_CHEMPS2_H

#include "TensorT.h"
#include "SyBookkeeper.h"

namespace CheMPS2{
   class Sobject{

      public:


         Sobject( const int index, SyBookkeeper * denBK );

         virtual ~Sobject();


         int gNKappa() const;


         double * gStorage();


         int gKappa( const int NL, const int TwoSL, const int IL, const int N1, const int N2, const int TwoJ, const int NR, const int TwoSR, const int IR ) const;


         int gKappa2index( const int kappa ) const;


         double * gStorage( const int NL, const int TwoSL, const int IL, const int N1, const int N2, const int TwoJ, const int NR, const int TwoSR, const int IR );


         int gIndex() const;


         void Join( TensorT * Tleft, TensorT * Tright );


         double Split( TensorT * Tleft, TensorT * Tright, const int virtualdimensionD, const bool movingright, const bool change );


         void addNoise( const double NoiseLevel );

         void prog2symm();

         void symm2prog();


         int gNL( const int ikappa ) const;


         int gTwoSL( const int ikappa ) const;


         int gIL( const int ikappa ) const;


         int gN1( const int ikappa ) const;


         int gN2( const int ikappa ) const;


         int gTwoJ( const int ikappa ) const;


         int gNR( const int ikappa ) const;


         int gTwoSR( const int ikappa ) const;


         int gIR( const int ikappa ) const;


         int gReorder( const int ikappa ) const;

      private:

         int index;

         int Ilocal1;

         int Ilocal2;

         SyBookkeeper * denBK;

         int nKappa;

         int * sectorNL;
         int * sectorTwoSL;
         int * sectorIL;
         int * sectorN1;
         int * sectorN2;
         int * sectorTwoJ;
         int * sectorNR;
         int * sectorTwoSR;
         int * sectorIR;

         int * kappa2index;

         double * storage;

         int * reorder;

   };
}

#endif