policy_spec.h

/*
 *  Copyright (C) 2004-2024 Edward F. Valeev
 *
 *  This file is part of Libint compiler.
 *
 *  Libint compiler 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 compiler 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 compiler.  If not, see <http://www.gnu.org/licenses/>.
 *
 */
 
#include <integral_decl.h>
#include <iter.h>
#include <policy.h>
#include <smart_ptr.h>
 
#include <vector>
 
#ifndef _libint2_src_bin_libint_policyspec_h_
#define _libint2_src_bin_libint_policyspec_h_
 
namespace libint2 {
 
/*
  Definition of a generic StdLibintTDPolicy is provided in policy.h
*/
 
template <>
void StdLibintTDPolicy<CGShell>::init_subobj(
    const StdLibintTDPolicy<CGShell>::obj_stype& cgshell,
    std::vector<StdLibintTDPolicy<CGShell>::subobj_stype>& cgfs);
 
template <>
void StdLibintTDPolicy<CGShell>::dealloc_subobj(
    std::vector<StdLibintTDPolicy<CGShell>::subobj_stype>& subobj);
/* source is in policy_spec.cc */
 
template <CartesianAxis Axis>
struct StdLibintTDPolicy<CGShell1d<Axis>> {
  typedef CGShell1d<Axis> obj_type;
  typedef typename obj_type::iter_type subobj_type;
  typedef typename TypeTraits<obj_type>::StorageType obj_stype;
  typedef typename TypeTraits<subobj_type>::StorageType subobj_stype;
 
  static void init_subobj(const obj_stype& cgshell,
                          std::vector<subobj_stype>& cgfs) {
    if (cgshell.is_unit()) {
      cgfs.push_back(CGF1d<Axis>::unit());
    } else {
      unsigned int am = TypeTraits<CGShell1d<Axis>>::const_ref(cgshell).qn();
      for (unsigned int q = 0; q <= am; ++q) {
        subobj_stype cgf(q);
        cgf.deriv() = cgshell.deriv();
        if (cgshell.contracted()) cgf.contract();
        cgfs.push_back(cgf);
      }
    }
  }
  static void dealloc_subobj(std::vector<subobj_stype>& subobj) {}
};
 
template <class Oper, class BFS, class BraSetType, class KetSetType,
          class AuxQuanta>
struct StdLibintTDPolicy<
    GenIntegralSet<Oper, BFS, BraSetType, KetSetType, AuxQuanta>> {
  typedef GenIntegralSet<Oper, BFS, BraSetType, KetSetType, AuxQuanta> obj_type;
  typedef typename obj_type::iter_type subobj_type;
  static const unsigned int np = Oper::Properties::np;
  typedef typename TypeTraits<obj_type>::StorageType obj_stype;
  typedef typename TypeTraits<subobj_type>::StorageType subobj_stype;
 
  static void init_subobj(const std::shared_ptr<obj_type>& obj,
                          std::vector<std::shared_ptr<subobj_type>>& subobj) {
    std::vector<SubIterator*>
        siters_inord;  // subiterators used to iterate over each set (in the
                       // above order)
    typedef std::vector<std::vector<SubIterator*>> bra_siters_type;
    typedef std::vector<std::vector<SubIterator*>> ket_siters_type;
    bra_siters_type bra_siters;  // subiterators for bra basis function sets
                                 // (outer vector runs over particle index)
    ket_siters_type ket_siters;  // subiterators for ket basis function sets
                                 // (outer vector runs over particle index)
    bra_siters.resize(np);
    ket_siters.resize(np);
 
    // Obtain subiterators in order
    SubIteratorBase<Oper> oper_siter(obj->oper());
    siters_inord.push_back(&oper_siter);
 
    SubIteratorBase<AuxQuanta> aux_siter(obj->aux());
    siters_inord.push_back(&aux_siter);
 
    for (unsigned int p = 0; p < np; p++) {
      const unsigned int nbra = obj->bra().num_members(p);
      bra_siters[p].resize(nbra);
      for (unsigned int i = 0; i < nbra; i++) {
        SubIterator* iter = obj->bra().member_subiter(p, i);
        siters_inord.push_back(iter);
        bra_siters[p][i] = iter;
      }
 
      const unsigned int nket = obj->ket().num_members(p);
      ket_siters[p].resize(nket);
      for (unsigned int i = 0; i < nket; i++) {
        SubIterator* iter = obj->ket().member_subiter(p, i);
        siters_inord.push_back(iter);
        ket_siters[p][i] = iter;
      }
    }
 
    const unsigned int niters = siters_inord.size();
    for (unsigned int it = 0; it < niters; it++) siters_inord[it]->init();
 
    // Now iterate over contents of each subiterator
    bool can_iterate = true;
    while (can_iterate) {
      typename Oper::iter_type oper(oper_siter.elem());
      typename AuxQuanta::iter_type aux(aux_siter.elem());
 
      // Construct and initialize bra
      typename BraSetType::iter_type bra;
      for (unsigned int p = 0; p < np; p++) {
        const unsigned int nbra = bra_siters[p].size();
        for (unsigned int i = 0; i < nbra; i++)
          bra.set_member(bra_siters[p][i]->pelem(), p, i);
      }
 
      // Construct and initialize ket
      typename KetSetType::iter_type ket;
      for (unsigned int p = 0; p < np; p++) {
        const unsigned int nket = ket_siters[p].size();
        for (unsigned int i = 0; i < nket; i++)
          ket.set_member(ket_siters[p][i]->pelem(), p, i);
      }
 
      // construct this subobj
      std::shared_ptr<subobj_type> curr_subobj_sptr =
          subobj_type::Instance(bra, ket, aux, oper);
      subobj.push_back(curr_subobj_sptr);
 
      // update subiterators to refer to the next element
      for (int it = niters - 1; it >= 0; it--) {
        SubIterator& siter = *siters_inord[it];
        ++siter;
        // If next element exists -> break out, else -> rewind it and try next
        // subiterator
        if (siter) {
          break;
        } else {
          siter.init();
          // If all subiterators have been exhausted then we are done iterating
          if (it == 0) can_iterate = false;
        }
      }
    }
 
    // Deallocate bra and ket subiterators
    {
      typedef bra_siters_type::iterator bra_iter;
      typedef ket_siters_type::iterator ket_iter;
      typedef bra_siters_type::value_type::iterator bra_elem_iter;
      typedef bra_siters_type::value_type::iterator ket_elem_iter;
 
      const bra_iter bi_end = bra_siters.end();
      for (bra_iter bi = bra_siters.begin(); bi != bi_end; ++bi) {
        const bra_elem_iter bij_end = bi->end();
        for (bra_elem_iter bij = bi->begin(); bij != bij_end; ++bij) {
          delete *bij;
        }
      }
      bra_siters.clear();
 
      const ket_iter ki_end = ket_siters.end();
      for (ket_iter ki = ket_siters.begin(); ki != ki_end; ++ki) {
        const ket_elem_iter kij_end = ki->end();
        for (ket_elem_iter kij = ki->begin(); kij != kij_end; ++kij) {
          delete *kij;
        }
      }
      ket_siters.clear();
    }
  }
 
  // Nothing is done here because GenIntegralSet objects are Singleton-like and
  // don't need to be destroyed
  static void dealloc_subobj(
      std::vector<std::shared_ptr<subobj_type>>& subobj) {}
};
 
#if LIBINT_SUPPORT_ONEBODYINTS
template <typename BFS, typename Oper, typename AuxQuanta>
struct StdLibintTDPolicy<GenIntegralSet_1_1<BFS, Oper, AuxQuanta>> {
  typedef GenIntegralSet_1_1<BFS, Oper, AuxQuanta> obj_type;
  typedef typename obj_type::iter_type subobj_type;
  typedef SubIteratorBase<typename obj_type::parent_type> parent_siter;
  typedef typename TypeTraits<obj_type>::StorageType obj_stype;
  typedef typename TypeTraits<subobj_type>::StorageType subobj_stype;
 
  static void init_subobj(const std::shared_ptr<obj_type>& obj,
                          std::vector<std::shared_ptr<subobj_type>>& subobj) {
    // Iterate over all SubIteratorBase<GenIntegralSet::iter_type>
    parent_siter gis_siter(obj);
    for (gis_siter.init(); gis_siter; ++gis_siter) {
      const std::shared_ptr<typename obj_type::parent_type::iter_type>
          curr_gis_ptr = gis_siter.elem();
      const std::shared_ptr<subobj_type> curr_subobj = subobj_type::Instance(
          curr_gis_ptr->bra(), curr_gis_ptr->ket(), *curr_gis_ptr->aux().get(),
          *curr_gis_ptr->oper().get());
      subobj.push_back(curr_subobj);
    }
  }
 
  // Nothing is done here because GenIntegralSet_1_1 objects are Singleton-like
  // and don't need to be destroyed
  static void dealloc_subobj(
      std::vector<std::shared_ptr<subobj_type>>& subobj) {}
};
#endif  // LIBINT_SUPPORT_ONEBODYINTS
 
template <typename BFS, typename Oper, typename AuxQuanta>
struct StdLibintTDPolicy<GenIntegralSet_11_11<BFS, Oper, AuxQuanta>> {
  typedef GenIntegralSet_11_11<BFS, Oper, AuxQuanta> obj_type;
  typedef typename obj_type::iter_type subobj_type;
  typedef SubIteratorBase<typename obj_type::parent_type> parent_siter;
  typedef typename TypeTraits<obj_type>::StorageType obj_stype;
  typedef typename TypeTraits<subobj_type>::StorageType subobj_stype;
 
  static void init_subobj(const std::shared_ptr<obj_type>& obj,
                          std::vector<std::shared_ptr<subobj_type>>& subobj) {
    // Iterate over all SubIteratorBase<GenIntegralSet::iter_type>
    parent_siter gis_siter(obj);
    for (gis_siter.init(); gis_siter; ++gis_siter) {
      const std::shared_ptr<typename obj_type::parent_type::iter_type>
          curr_gis_ptr = gis_siter.elem();
      const std::shared_ptr<subobj_type> curr_subobj = subobj_type::Instance(
          curr_gis_ptr->bra(), curr_gis_ptr->ket(), *curr_gis_ptr->aux().get(),
          *curr_gis_ptr->oper().get());
      subobj.push_back(curr_subobj);
    }
  }
 
  // Nothing is done here because GenIntegralSet_11_11 objects are
  // Singleton-like and don't need to be destroyed
  static void dealloc_subobj(
      std::vector<std::shared_ptr<subobj_type>>& subobj) {}
};
 
#if 0
  template <class BFS>
    struct StdLibintTDPolicy< TwoPRep_11_11<BFS> >
    {
      typedef TwoPRep_11_11<BFS> obj_type;
      typedef typename obj_type::iter_type subobj_type;
      typedef SubIteratorBase< typename TwoPRep_11_11<BFS>::parent_type > parent_siter;
      typedef typename TypeTraits<obj_type>::StorageType obj_stype;
      typedef typename TypeTraits<subobj_type>::StorageType subobj_stype;
 
      static void init_subobj(const std::shared_ptr<obj_type>& obj, std::vector< std::shared_ptr<subobj_type> >& subobj) {
 
        // Iterate over all SubIteratorBase<GenIntegralSet::iter_type>
        parent_siter gis_siter(obj);
        for(gis_siter.init(); gis_siter; ++gis_siter) {
          const std::shared_ptr<typename TwoPRep_11_11<BFS>::parent_type::iter_type> curr_gis_ptr = gis_siter.elem();
          const std::shared_ptr<subobj_type> curr_subobj =
            subobj_type::Instance(curr_gis_ptr->bra(), curr_gis_ptr->ket(), *curr_gis_ptr->aux().get());
          subobj.push_back(curr_subobj);
        }
      }
 
      // Nothing is done here because TwoPRep_11_11 objects are Singleton-like and don't need to be destroyed
      static void dealloc_subobj(std::vector< std::shared_ptr< TwoPRep_11_11<typename BFS::iter_type> > >& subobj) {
      }
    };
#endif
 
template <class BFS, int K>
struct StdLibintTDPolicy<R12kG12_11_11<BFS, K>> {
  typedef R12kG12_11_11<BFS, K> obj_type;
  typedef typename obj_type::iter_type subobj_type;
  typedef SubIteratorBase<typename obj_type::parent_type> parent_siter;
  typedef typename TypeTraits<obj_type>::StorageType obj_stype;
  typedef typename TypeTraits<subobj_type>::StorageType subobj_stype;
 
  static void init_subobj(const std::shared_ptr<obj_type>& obj,
                          std::vector<std::shared_ptr<subobj_type>>& subobj) {
    // Iterate over all SubIteratorBase<GenIntegralSet::iter_type>
    parent_siter gis_siter(obj);
    for (gis_siter.init(); gis_siter; ++gis_siter) {
      const std::shared_ptr<typename obj_type::parent_type::iter_type>
          curr_gis_ptr = gis_siter.elem();
      const std::shared_ptr<subobj_type> curr_subobj = subobj_type::Instance(
          curr_gis_ptr->bra(), curr_gis_ptr->ket(), *curr_gis_ptr->aux().get());
      subobj.push_back(curr_subobj);
    }
  }
 
  // Nothing is done here because R12kG12_11_11 objects are Singleton-like and
  // don't need to be destroyed
  static void dealloc_subobj(
      std::vector<std::shared_ptr<R12kG12_11_11<typename BFS::iter_type, K>>>&
          subobj) {}
};
 
template <class BFS, int K>
struct StdLibintTDPolicy<TiG12_11_11<BFS, K>> {
  typedef TiG12_11_11<BFS, K> obj_type;
  typedef typename obj_type::iter_type subobj_type;
  typedef SubIteratorBase<typename obj_type::parent_type> parent_siter;
  typedef typename TypeTraits<obj_type>::StorageType obj_stype;
  typedef typename TypeTraits<subobj_type>::StorageType subobj_stype;
 
  static void init_subobj(const std::shared_ptr<obj_type>& obj,
                          std::vector<std::shared_ptr<subobj_type>>& subobj) {
    // Iterate over all SubIteratorBase<GenIntegralSet::iter_type>
    parent_siter gis_siter(obj);
    for (gis_siter.init(); gis_siter; ++gis_siter) {
      const std::shared_ptr<typename obj_type::parent_type::iter_type>
          curr_gis_ptr = gis_siter.elem();
      const std::shared_ptr<subobj_type> curr_subobj = subobj_type::Instance(
          curr_gis_ptr->bra(), curr_gis_ptr->ket(), *curr_gis_ptr->aux().get());
      subobj.push_back(curr_subobj);
    }
  }
 
  // Nothing is done here because TiG12_11_11 objects are Singleton-like and
  // don't need to be destroyed
  static void dealloc_subobj(
      std::vector<std::shared_ptr<TiG12_11_11<typename BFS::iter_type, K>>>&
          subobj) {}
};
 
template <class BFS>
struct StdLibintTDPolicy<R1dotR1G12_11_11<BFS>> {
  typedef R1dotR1G12_11_11<BFS> obj_type;
  typedef typename obj_type::iter_type subobj_type;
  typedef SubIteratorBase<typename obj_type::parent_type> parent_siter;
  typedef typename TypeTraits<obj_type>::StorageType obj_stype;
  typedef typename TypeTraits<subobj_type>::StorageType subobj_stype;
 
  static void init_subobj(const std::shared_ptr<obj_type>& obj,
                          std::vector<std::shared_ptr<subobj_type>>& subobj) {
    // Iterate over all SubIteratorBase<GenIntegralSet::iter_type>
    parent_siter gis_siter(obj);
    for (gis_siter.init(); gis_siter; ++gis_siter) {
      const std::shared_ptr<typename obj_type::parent_type::iter_type>
          curr_gis_ptr = gis_siter.elem();
      const std::shared_ptr<subobj_type> curr_subobj = subobj_type::Instance(
          curr_gis_ptr->bra(), curr_gis_ptr->ket(), *curr_gis_ptr->aux().get());
      subobj.push_back(curr_subobj);
    }
  }
 
  // Nothing is done here because R1dotR1G12_11_11 objects are Singleton-like
  // and don't need to be destroyed
  static void dealloc_subobj(
      std::vector<std::shared_ptr<R1dotR1G12_11_11<typename BFS::iter_type>>>&
          subobj) {}
};
 
template <class BFS>
struct StdLibintTDPolicy<R2dotR2G12_11_11<BFS>> {
  typedef R2dotR2G12_11_11<BFS> obj_type;
  typedef typename obj_type::iter_type subobj_type;
  typedef SubIteratorBase<typename obj_type::parent_type> parent_siter;
  typedef typename TypeTraits<obj_type>::StorageType obj_stype;
  typedef typename TypeTraits<subobj_type>::StorageType subobj_stype;
 
  static void init_subobj(const std::shared_ptr<obj_type>& obj,
                          std::vector<std::shared_ptr<subobj_type>>& subobj) {
    // Iterate over all SubIteratorBase<GenIntegralSet::iter_type>
    parent_siter gis_siter(obj);
    for (gis_siter.init(); gis_siter; ++gis_siter) {
      const std::shared_ptr<typename obj_type::parent_type::iter_type>
          curr_gis_ptr = gis_siter.elem();
      const std::shared_ptr<subobj_type> curr_subobj = subobj_type::Instance(
          curr_gis_ptr->bra(), curr_gis_ptr->ket(), *curr_gis_ptr->aux().get());
      subobj.push_back(curr_subobj);
    }
  }
 
  // Nothing is done here because R2dotR2G12_11_11 objects are Singleton-like
  // and don't need to be destroyed
  static void dealloc_subobj(
      std::vector<std::shared_ptr<R2dotR2G12_11_11<typename BFS::iter_type>>>&
          subobj) {}
};
 
template <class BFS>
struct StdLibintTDPolicy<R1dotR2G12_11_11<BFS>> {
  typedef R1dotR2G12_11_11<BFS> obj_type;
  typedef typename obj_type::iter_type subobj_type;
  typedef SubIteratorBase<typename obj_type::parent_type> parent_siter;
  typedef typename TypeTraits<obj_type>::StorageType obj_stype;
  typedef typename TypeTraits<subobj_type>::StorageType subobj_stype;
 
  static void init_subobj(const std::shared_ptr<obj_type>& obj,
                          std::vector<std::shared_ptr<subobj_type>>& subobj) {
    // Iterate over all SubIteratorBase<GenIntegralSet::iter_type>
    parent_siter gis_siter(obj);
    for (gis_siter.init(); gis_siter; ++gis_siter) {
      const std::shared_ptr<typename obj_type::parent_type::iter_type>
          curr_gis_ptr = gis_siter.elem();
      const std::shared_ptr<subobj_type> curr_subobj = subobj_type::Instance(
          curr_gis_ptr->bra(), curr_gis_ptr->ket(), *curr_gis_ptr->aux().get());
      subobj.push_back(curr_subobj);
    }
  }
 
  // Nothing is done here because R1dotR2G12_11_11 objects are Singleton-like
  // and don't need to be destroyed
  static void dealloc_subobj(
      std::vector<std::shared_ptr<R1dotR2G12_11_11<typename BFS::iter_type>>>&
          subobj) {}
};
 
};  // namespace libint2
 
#endif