comp_11_r1dotr2g12_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_cr11r1dotr2g1211_h_
#define _libint2_src_bin_libint_cr11r1dotr2g1211_h_
 
#include <iostream>
#include <sstream>
#include <string>
#include <vector>
#include <stdexcept>
#include <cassert>
#include <dgvertex.h>
#include <rr.h>
#include <rr.templ.h>
#include <integral.h>
#include <r1dotr2g12_11_11.h>
#include <algebra.h>
#include <flop.h>
#include <prefactors.h>
#include <context.h>
#include <default_params.h>
 
namespace libint2 {
 
  template <template <typename,typename,typename> class I, class BFSet>
  class CR_11_R1dotR2G12_11 : public RecurrenceRelation
    {
 
  public:
    typedef RecurrenceRelation ParentType;
    typedef BFSet BasisFunctionType;
    typedef CR_11_R1dotR2G12_11<I,BFSet> ThisType;
    typedef I<BFSet,R1dotR2_G12,EmptySet> TargetType;
    typedef R12kG12_11_11<BFSet,0> ChildType;
    typedef RecurrenceRelation::ExprType ExprType;
 
    static SafePtr<ThisType> Instance(const SafePtr<TargetType>&);
    virtual ~CR_11_R1dotR2G12_11() {}
 
    unsigned int num_children() const override { return nchildren_; }
    SafePtr<TargetType> target() const { return target_; };
    SafePtr<ChildType> child(unsigned int i) const;
    SafePtr<DGVertex> rr_target() const override { return static_pointer_cast<DGVertex,TargetType>(target()); }
    SafePtr<DGVertex> rr_child(unsigned int i) const override { return dynamic_pointer_cast<DGVertex,ChildType>(child(i)); }
    bool is_simple() const override {
      return TrivialBFSet<BFSet>::result;
    }
 
  private:
    CR_11_R1dotR2G12_11(const SafePtr<TargetType>&);
 
#if 0
    bool register_with_rrstack() const;
#endif
 
    static const unsigned int max_nchildren_ = 18;
    SafePtr<TargetType> target_;
    SafePtr<ChildType> children_[max_nchildren_];
    unsigned int nchildren_;
 
    std::string generate_label() const override
    {
      std::ostringstream os;
      os << "RR ( " << rr_target()->label() << " )";
      return os.str();
    }
 
 
  };
 
  template <template <typename,typename,typename> class I, class F>
    SafePtr< CR_11_R1dotR2G12_11<I,F> >
    CR_11_R1dotR2G12_11<I,F>::Instance(const SafePtr<TargetType>& Tint)
    {
      SafePtr<ThisType> this_ptr(new ThisType(Tint));
      // Do post-construction duties
      if (this_ptr->num_children() != 0) {
        this_ptr->register_with_rrstack<ThisType>();
        return this_ptr;
      }
      return SafePtr<ThisType>();
    }
 
  template <template <typename,typename,typename> class I, class F>
    CR_11_R1dotR2G12_11<I,F>::CR_11_R1dotR2G12_11(const SafePtr<TargetType>& Tint) :
    ParentType(), target_(Tint), nchildren_(0)
    {
      F sh_a(Tint->bra(0,0));
      F sh_b(Tint->ket(0,0));
      F sh_c(Tint->bra(1,0));
      F sh_d(Tint->ket(1,0));
 
      std::vector<F> bra;
      std::vector<F> ket;
      bra.push_back(sh_a);
      bra.push_back(sh_c);
      ket.push_back(sh_b);
      ket.push_back(sh_d);
 
      auto* bra_ref = &bra;
      auto* ket_ref = &ket;
 
      const unsigned int ndirs = is_simple() ? 3 : 1;
      for(int xyz=0; xyz<ndirs; xyz++) {
 
        // a+1_i c+1_i
        bra_ref->operator[](0).inc(xyz);
        bra_ref->operator[](1).inc(xyz);
        int next_child = nchildren_;
        children_[next_child] = ChildType::Instance(bra[0],ket[0],bra[1],ket[1],0);
        ++nchildren_;
 
        if (is_simple()) {
          SafePtr<ExprType> expr0_ptr(new ExprType(ExprType::OperatorTypes::Times,Scalar(1.0),rr_child(next_child)));
          add_expr(expr0_ptr);
          nflops_ += 1;
        }
        bra_ref->operator[](0).dec(xyz);
        bra_ref->operator[](1).dec(xyz);
      }
    }
 
  template <template <typename,typename,typename> class I, class F>
    SafePtr< typename CR_11_R1dotR2G12_11<I,F>::ChildType >
    CR_11_R1dotR2G12_11<I,F>::child(unsigned int i) const
    {
      assert(i>=0 && i<nchildren_);
      unsigned int nc=0;
      for(int c=0; c<max_nchildren_; c++) {
        if (children_[c] != 0) {
          if (nc == i)
            return children_[c];
          nc++;
        }
      }
    };
 
  typedef CR_11_R1dotR2G12_11<GenIntegralSet_11_11,CGShell> CR_11_R1dotR2G12_11_sq;
  typedef CR_11_R1dotR2G12_11<GenIntegralSet_11_11,CGF> CR_11_R1dotR2G12_11_int;
 
};
 
#endif