Irreps.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 IRREPS_CHEMPS2_H
#define IRREPS_CHEMPS2_H

#include <string>
using std::string;

namespace CheMPS2{
   class Irreps{

      public:
      
         Irreps();
         

         Irreps(const int nGroup);
         
         virtual ~Irreps();
         

         bool setGroup(const int nGroup);
         

         bool getIsActivated() const;
         

         int getGroupNumber() const;
         

         string getGroupName() const;
         

         static string getGroupName(const int nGroup);
         

         int getNumberOfIrreps() const;
         

         static int getNumberOfIrreps(const int nGroup);
         

         string getIrrepName(const int irrepNumber) const;
         

         static int directProd(const int Irrep1, const int Irrep2){ return Irrep1 ^ Irrep2; }
         

         void symm_psi2molpro( int * psi2molpro ) const;
         

         static void symm_psi2molpro( int * psi2molpro, const string SymmLabel );
         
         static void printAll();
      
      private:
      
         //whether a relevant group number is currently set
         bool isActivated;
         
         //the currently set group number (check isActivated)
         int groupNumber;
         
         //number of irreps
         int nIrreps;
         
         //static member functions containing the group names, the number of irreps, and the names of the irreps
         static string getGroupNamePrivate(const int nGroup);
         static string getIrrepNamePrivate(const int nGroup, const int nIrrep);

   };
}

#endif