representation.h

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/*
 *  This file is a part of TiledArray.
 *  Copyright (C) 2015  Virginia Tech
 *
 *  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 3 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, see <http://www.gnu.org/licenses/>.
 *
 *  Edward F Valeev
 *  Department of Chemistry, Virginia Tech
 *
 *  representation.h
 *  May 13, 2015
 *
 */
 
#ifndef TILEDARRAY_SYMM_REPRESENTATION_H__INCLUDED
#define TILEDARRAY_SYMM_REPRESENTATION_H__INCLUDED
 
#include <functional>
#include <map>
#include <memory>
#include <vector>
 
#include <TiledArray/error.h>
 
namespace TiledArray {
namespace symmetry {
 
template <typename T>
T identity();
 
template <typename Group, typename Representative>
class Representation {
 public:
  using group_type = Group;
  using element_type = typename Group::element_type;
  using representative_type = Representative;
 
  // Compiler generated functions
  Representation() = delete;
  Representation(const Representation&) = default;
  Representation(Representation&&) = default;
  Representation& operator=(const Representation&) = default;
  Representation& operator=(Representation&&) = default;
 
  Representation(std::map<element_type, representative_type> generator_reps)
      : generator_representatives_(std::move(generator_reps)) {
    // N.B. this may mutate generator_reps, e.g. if it has an identity
    init(generator_representatives_, element_representatives_);
  }
 
  size_t order() const { return element_representatives_.size(); }
 
  std::shared_ptr<group_type> group() const {
    // extract generators and elements
    std::vector<element_type> generators;
    generators.reserve(generator_representatives_.size());
    for (const auto& g_op_pair : generator_representatives_) {
      generators.emplace_back(g_op_pair.first);
    }
 
    return std::make_shared<group_type>(std::move(generators));
  }
 
  const std::map<element_type, representative_type>& representatives() const {
    return element_representatives_;
  }
 
 private:
  std::shared_ptr<group_type> g_;
  std::map<element_type, representative_type> generator_representatives_;
  std::map<element_type, representative_type> element_representatives_;
 
  static void init(std::map<element_type, representative_type>& generator_reps,
                   std::map<element_type, representative_type>& element_reps) {
    // make sure identity is not among the generators
    TA_ASSERT(generator_reps.end() ==
              generator_reps.find(group_type::identity()));
 
    // make element->operator map
    // start with generator->operator map
    element_reps = generator_reps;
 
    // then add the identity element
    element_reps[group_type::identity()] = identity<representative_type>();
 
    // Generate the remaining elements in the group by multiplying by generators
    // to keep track of elements already added make an extra vector
    std::vector<element_type> elements;
    for (const auto& eop : element_reps) elements.push_back(eop.first);
 
    for (size_t i = 0; i < elements.size(); ++i) {
      auto e = std::cref(elements[i]);
      auto e_op = std::cref(element_reps[e]);
      for (const auto& g_op_pair : generator_reps) {
        const auto& g = g_op_pair.first;
        const auto& g_op = g_op_pair.second;
        auto h = e * g;
        if (element_reps.find(h) == element_reps.end()) {
          auto h_op = e_op.get() * g_op;
          element_reps[h] = h_op;
          const auto orig_elements_capacity = elements.capacity();
          elements.emplace_back(std::move(h));
          // update e and e_op if capacity changed
          if (orig_elements_capacity != elements.capacity()) {
            e = std::cref(elements[i]);
            e_op = std::cref(element_reps[e]);
          }
        }
      }
    }
  }  // init()
 
};  // class Representation
 
}  // namespace symmetry
}  // namespace TiledArray
 
#endif /* TILEDARRAY_SYMM_REPRESENTATION_H__INCLUDED */