comp_11_r12kr12lg12_11.h

/*
 *  Copyright (C) 2004-2021 Edward F. Valeev
 *
 *  This file is part of Libint.
 *
 *  Libint 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 3 of the License, or
 *  (at your option) any later version.
 *
 *  Libint 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 Libint.  If not, see <http://www.gnu.org/licenses/>.
 *
 */
 
#ifndef _libint2_src_bin_libint_cr11r12kr12lg1211_h_
#define _libint2_src_bin_libint_cr11r12kr12lg1211_h_
 
#include <generic_rr.h>
#include <integral_11_11.h>
#include <gaussoper.h>
 
namespace libint2 {
 
  template <class BFSet>
    class CR_11_R12kR12lG12_11 :
      public GenericRecurrenceRelation< CR_11_R12kR12lG12_11<BFSet>,
                                        BFSet,
                                        GenIntegralSet_11_11<BFSet,R12kR12lG12,EmptySet> >
    {
    public:
      typedef CR_11_R12kR12lG12_11 ThisType;
      typedef BFSet BasisFunctionType;
      typedef GenIntegralSet_11_11<BFSet,R12kR12lG12,EmptySet> TargetType;
      typedef GenericRecurrenceRelation<ThisType,BFSet,TargetType> ParentType;
      friend class GenericRecurrenceRelation<ThisType,BFSet,TargetType>;
      static const unsigned int max_nchildren = 3;
 
      using ParentType::Instance;
 
      static bool directional() { return false; }
 
    private:
      using ParentType::RecurrenceRelation::expr_;
      using ParentType::RecurrenceRelation::nflops_;
      using ParentType::target_;
      using ParentType::is_simple;
      template<class RR, class C> friend class ChildFactory;
 
      CR_11_R12kR12lG12_11(const SafePtr<TargetType>&, unsigned int dir);
      static std::string descr() { return "CR"; }
 
    };
 
  template <class F>
    CR_11_R12kR12lG12_11<F>::CR_11_R12kR12lG12_11(const SafePtr<TargetType>& Tint,
                                                  unsigned int dir) :
    ParentType(Tint,dir)
    {
      using namespace libint2::algebra;
      using namespace libint2::prefactor;
      using namespace libint2::braket;
 
      //std::cout << "CR_11_R12kR12lG12_11<F> -- applying to "
      //          << Tint->label() << std::endl;
 
      F a(Tint->bra(0,0));
      F b(Tint->ket(0,0));
      F c(Tint->bra(1,0));
      F d(Tint->ket(1,0));
 
      const IntVec3& r12pbra = Tint->oper()->descr().K();
      const IntVec3& r12pket = Tint->oper()->descr().L();
      const int norm = r12pbra.norm1() + r12pket.norm1();
 
      // Try reducing r12pbra
      for(int xyz=0; xyz<3; ++xyz) {
 
        const IntVec3& _1 = unit_intvec3(xyz);
        const IntVec3 r12pbra_m1 = r12pbra - _1;
 
        if (!ltzero(r12pbra_m1)) {
          if (norm == 1) {
            typedef GenIntegralSet_11_11<BasisFunctionType,R12kG12,mType> ChildType;
            ChildFactory<ThisType,ChildType> factory(this);
            factory.wedge( R12v(_pbra(a,c),xyz) , _pket(b,d), mType(0u), R12kG12(R12_k_G12_Descr(0)));
          }
          else {
            typedef GenIntegralSet_11_11<BasisFunctionType,R12kR12lG12,EmptySet> ChildType;
            ChildFactory<ThisType,ChildType> factory(this);
            R12k_R12l_G12_Descr odescr(r12pbra_m1,r12pket);
            factory.wedge( R12v(_pbra(a,c),xyz) , _pket(b,d), EmptySet(), R12kR12lG12(odescr));
          }
          return;
        }
      }
 
      // Try reducing r12pket
      for(int xyz=0; xyz<3; ++xyz) {
 
        const IntVec3& _1 = unit_intvec3(xyz);
        const IntVec3 r12pket_m1 = r12pket - _1;
 
        if (!ltzero(r12pket_m1)) {
          if (norm == 1) {
            typedef GenIntegralSet_11_11<BasisFunctionType,R12kG12,mType> ChildType;
            ChildFactory<ThisType,ChildType> factory(this);
            factory.wedge( _pbra(a,c) , R12v(_pket(b,d),xyz), mType(0u), R12kG12(R12_k_G12_Descr(0)));
          }
          else {
            typedef GenIntegralSet_11_11<BasisFunctionType,R12kR12lG12,EmptySet> ChildType;
            ChildFactory<ThisType,ChildType> factory(this);
            R12k_R12l_G12_Descr odescr(r12pbra,r12pket_m1);
            factory.wedge( _pbra(a,c) , R12v(_pket(b,d),xyz), EmptySet(), R12kR12lG12(odescr));
          }
          return;
        }
      }
 
    }
 
};
 
 
#endif