FourIndex.h

Go to the documentation of this file.

/*
   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 FOURINDEX_CHEMPS2_H
#define FOURINDEX_CHEMPS2_H

#include "Irreps.h"

namespace CheMPS2{
   class FourIndex{

      public:
      

         FourIndex(const int nGroup, const int * IrrepSizes);

         FourIndex(const FourIndex &);
         
         virtual ~FourIndex();
         

         void set(const int irrep_i, const int irrep_j, const int irrep_k, const int irrep_l, const int i, const int j, const int k, const int l, const double val);

         void add(const int irrep_i, const int irrep_j, const int irrep_k, const int irrep_l, const int i, const int j, const int k, const int l, const double val);


         double get(const int irrep_i, const int irrep_j, const int irrep_k, const int irrep_l, const int i, const int j, const int k, const int l) const;
         

         void save(const std::string name) const;

         void save2(const std::string name) const;
         

         void read(const std::string name);

         void read2(const std::string name);

         void reset();
      
      private:
      
         //Contains the group number, the number of irreps, and the multiplication table
         Irreps SymmInfo;
         
         //Array with length the number of irreps of the specified group, containing the number of orbitals of that irrep
         int * Isizes;
         
         /*The following conventions are used for storage:
            - 8-fold permutation symmetry: V_ijkl = V_jilk = V_ilkj = V_lijk = V_kjil = V_jkli = V_klij = V_lkji
            - Reorder indices until V_ijkl (I_i x I_j = I_k x I_l --> stored per center symm block):
                  - I_i <= I_j <= I_l and I_i <= I_k
                  - Icenter == Itriv : I_i == I_j and I_k == I_l
                  - Icenter >  Itriv : I_i <  I_j and I_k != I_l
                  - Vmat[Icenter][I_i][I_k] --> only created if ordering of all sectors is ok (I_i <= Icent x I_i ; I_k >= I_i ; Icent x I_k >= I_cent x I_i)
            - Once the order is established based on symmetry sectors, the order within symmetry sectors has to be set too:
                  - Case Icenter == Itrivial :
                        - If I_i == I_j == I_k == I_l : index (within symm block) i smallest; l>=j>=i and k>=i ; if i==j then l>=k
                        - Vmat[Itriv][I_i][I_i][i + k(k+1)/2]
                              - if i==j --> [j-i][l-k]
                              - if i< j --> [j-i][l-j]
                        - If I_i == I_j <  I_k == I_l : index i<=j ; if i<j then k and l fixed ; if i==j then l>=k
                        - Vmat[Itriv][I_i][I_k][i + nOrbWithIrrepI_i * k]
                              - if i==j --> [j-i][l-k]
                              - if i< j --> [j-i][l]
                  - Case Icenter > Itrivial (I_i < I_j and I_k != I_l) :
                        - If I_i == I_k and hence I_j == I_l : index k>=i and index l>=j
                        - Vmat[Icent][I_i][I_i][i + k*(k+1)/2][j][l-j]
                        - If I_i <  I_k and hence I_j <  I_l : fixed by block order
                        - Vmat[Icent][I_i][I_k][i + nOrbWithIrrepI_i * k][j][l] */
         long long ***** storage;
         
         //Calculate the number of unique FourIndex elements --> true means allocate the storage and false means deallocate the storage!
         long long calcNumberOfUniqueElements(const bool allocateStorage);
         
         //The number of unique FourIndex elements
         long long arrayLength;
         
         //The actual two-body matrix elements
         double * theElements;
         
         //Functions to get the correct pointer to memory
         long long getPointer(const int irrep_i, const int irrep_j, const int irrep_k, const int irrep_l, const int i, const int j, const int k, const int l) const;
         long long getPtrIrrepOrderOK(const int irrep_i, const int irrep_j, const int irrep_k, const int irrep_l, const int i, const int j, const int k, const int l) const;
         long long getPtrAllOK(const int number, const int Icent, const int irrep_i, const int irrep_k, const int i, const int j, const int k, const int l) const;

   };
}

#endif