comp_xyz.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_compxyz_h_
#define _libint2_src_bin_libint_compxyz_h_
 
#include <generic_rr.h>
 
namespace libint2 {
 
  template <typename F, typename Oper, typename AuxQuanta = EmptySet>
  class CR_XYZ_1_1 : public GenericRecurrenceRelation< CR_XYZ_1_1<F,Oper,AuxQuanta>,
                                                       F,
                                                       GenIntegralSet_1_1<F,Oper,AuxQuanta> >
  {
    public:
      typedef CR_XYZ_1_1<F, Oper, AuxQuanta> ThisType;
      typedef F BasisFunctionType;
      typedef Oper OperType;
      typedef GenIntegralSet_1_1<F,Oper,AuxQuanta> TargetType;
      typedef GenericRecurrenceRelation<ThisType,BasisFunctionType,TargetType> ParentType;
      friend class GenericRecurrenceRelation<ThisType,BasisFunctionType,TargetType>;
      static const unsigned int max_nchildren = 100;
 
      using ParentType::Instance;
 
      static bool directional() { return false; }
 
    private:
      using ParentType::RecurrenceRelation::expr_;
      using ParentType::RecurrenceRelation::nflops_;
      using ParentType::target_;
      using ParentType::is_simple;
 
      CR_XYZ_1_1(const SafePtr<TargetType>&, unsigned int dir = 0);
 
      static std::string descr() { return "CR"; }
 
      void compute(const BasisFunctionType& bra, const BasisFunctionType& ket, const Oper& oper);
  };
 
  template <typename F, typename Oper, typename AuxQuanta>
  CR_XYZ_1_1<F,Oper,AuxQuanta>::CR_XYZ_1_1(const SafePtr< TargetType >& Tint,
                                           unsigned int dir) :
    ParentType(Tint,dir)
    {
      // WARNING assuming one function per position
      const auto& a = Tint->bra(0,0);
      const auto& b = Tint->ket(0,0);
      const auto& aux = Tint->aux();
      const auto& oper = Tint->oper();
 
      {
        // can't apply to contracted basis functions
        if (a.contracted() || b.contracted())
          return;
        // can't apply to differentiated CGF (derivatives will be expanded first)
        if (TrivialBFSet<F>::result &&
            (a.deriv().norm() != 0 ||
             b.deriv().norm() != 0))
          return;
      }
 
      compute(a,b,oper);
    } // CR_XYZ_1_1<F,Oper,AuxQuanta>::CR_XYZ_1_1
 
}; // namespace libint2
 
#endif