neighborlist.cc

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/*
 * Copyright 2009-2025 The VOTCA Development Team (http://www.votca.org)
 *
 * Licensed under the Apache License, Version 2.0 (the "License");
 * you may not use this file except in compliance with the License.
 * You may obtain a copy of the License at
 *
 *     http://www.apache.org/licenses/LICENSE-2.0
 *
 * Unless required by applicable law or agreed to in writing, software
 * distributed under the License is distributed on an "AS IS" BASIS,
 * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 * See the License for the specific language governing permissions and
 * limitations under the License.
 *
 */
 
// Third party includes
#include <boost/format.hpp>
#include <boost/timer/progress_display.hpp>
 
// Local private VOTCA includes
#include "neighborlist.h"
 
namespace votca {
namespace xtp {
 
bool InVector(const std::vector<std::string>& vec, const std::string& word) {
  return std::find(vec.begin(), vec.end(), word) != vec.end();
}
 
void Neighborlist::ParseOptions(const tools::Property& options) {
 
  if (options.exists(".segmentpairs")) {
    useConstantCutoff_ = false;
    std::vector<const tools::Property*> segs =
        options.Select(".segmentpairs.pair");
    for (const tools::Property* segprop : segs) {
      useConstantCutoff_ = false;
      std::vector<std::string> names =
          segprop->get("type").as<std::vector<std::string>>();
      double cutoff =
          segprop->get("cutoff").as<double>() * tools::conv::nm2bohr;
 
      if (names.size() != 2) {
        throw std::runtime_error(
            "ERROR: Faulty pair definition for cut-off's: Need two segment "
            "names "
            "separated by a space");
      }
      cutoffs_[names[0]][names[1]] = cutoff;
      cutoffs_[names[1]][names[0]] = cutoff;
      if (!InVector(included_segments_, names[0])) {
        included_segments_.push_back(names[0]);
      }
      if (!InVector(included_segments_, names[1])) {
        included_segments_.push_back(names[1]);
      }
    }
  } else {
    useConstantCutoff_ = true;
    constantCutoff_ =
        options.get(".constant").as<double>() * tools::conv::nm2bohr;
  }
 
  if (options.exists(".exciton_cutoff")) {
    useExcitonCutoff_ = true;
    excitonqmCutoff_ =
        options.get(".exciton_cutoff").as<double>() * tools::conv::nm2bohr;
  } else {
    useExcitonCutoff_ = false;
  }
}
 
Index Neighborlist::DetClassicalPairs(Topology& top) {
  Index classical_pairs = 0;
#pragma omp parallel for
  for (Index i = 0; i < top.NBList().size(); i++) {
    const Segment* seg1 = top.NBList()[i]->Seg1();
    const Segment* seg2 = top.NBList()[i]->Seg2();
    if (top.GetShortestDist(*seg1, *seg2) > excitonqmCutoff_) {
      top.NBList()[i]->setType(QMPair::Excitoncl);
#pragma omp critical
      {
        classical_pairs++;
      }
    } else {
      top.NBList()[i]->setType(QMPair::Hopping);
    }
  }  // Type 3 Exciton_classical approx
  return classical_pairs;
}
 
bool Neighborlist::Evaluate(Topology& top) {
 
  double min = top.getBox().diagonal().minCoeff();
 
  std::vector<Segment*> segs;
  for (Segment& seg : top.Segments()) {
    if (useConstantCutoff_ || InVector(included_segments_, seg.getType())) {
      segs.push_back(&seg);
      seg.getApproxSize();
    }
  }
  std::cout << std::endl;
  std::cout << "Evaluating " << segs.size() << " segments for neighborlist. ";
  if ((top.Segments().size() - segs.size()) != 0) {
    std::cout << top.Segments().size() - segs.size()
              << " segments are not taken into account as specified"
              << std::endl;
  } else {
    std::cout << std::endl;
  }
  if (!useConstantCutoff_) {
    std::cout << "The following segments are used in the neigborlist creation"
              << std::endl;
    std::cout << "\t" << std::flush;
    for (const std::string& st : included_segments_) {
      std::cout << " " << st;
    }
    std::cout << std::endl;
  }
 
  std::cout << "\r ... ... Evaluating " << std::flush;
  std::vector<std::string> skippedpairs;
 
  top.NBList().Cleanup();
 
  boost::timer::progress_display progress(segs.size());
  // cache approx sizes
  std::vector<double> approxsize = std::vector<double>(segs.size(), 0.0);
#pragma omp parallel for
  for (Index i = 0; i < Index(segs.size()); i++) {
    approxsize[i] = segs[i]->getApproxSize();
  }
#pragma omp parallel for schedule(guided)
  for (Index i = 0; i < Index(segs.size()); i++) {
    const Segment* seg1 = segs[i];
    double cutoff = constantCutoff_;
    for (Index j = i + 1; j < Index(segs.size()); j++) {
      const Segment* seg2 = segs[j];
      if (!useConstantCutoff_) {
        try {
          cutoff = cutoffs_.at(seg1->getType()).at(seg2->getType());
        } catch (const std::exception&) {
          std::string pairstring = seg1->getType() + "/" + seg2->getType();
          if (!InVector(skippedpairs, pairstring)) {
#pragma omp critical
            if (!InVector(skippedpairs, pairstring)) {  // nedded because other
                                                        // thread may have
                                                        // pushed back in the
                                                        // meantime.
              skippedpairs.push_back(pairstring);
            }
          }
          continue;
        }
      }
 
      if (cutoff > 0.5 * min) {
        throw std::runtime_error(
            (boost::format("Cutoff is larger than half the box size. Maximum "
                           "allowed cutoff is %1$1.1f (nm)") %
             (tools::conv::bohr2nm * 0.5 * min))
                .str());
      }
      double cutoff2 = cutoff * cutoff;
      Eigen::Vector3d segdistance =
          top.PbShortestConnect(seg1->getPos(), seg2->getPos());
      double segdistance2 = segdistance.squaredNorm();
      double outside = cutoff + approxsize[i] + approxsize[j];
 
      if (segdistance2 < cutoff2) {
#pragma omp critical
        {
          top.NBList().Add(*seg1, *seg2, segdistance);
        }
 
      } else if (segdistance2 > (outside * outside)) {
        continue;
      } else {
        double R = top.GetShortestDist(*seg1, *seg2);
        if ((R * R) < cutoff2) {
#pragma omp critical
          {
            top.NBList().Add(*seg1, *seg2, segdistance);
          }
        }
      }
    } /* exit loop seg2 */
#pragma omp critical
    {
      ++progress;
    }
  } /* exit loop seg1 */
 
  if (skippedpairs.size() > 0) {
    std::cout << "WARNING: No cut-off specified for segment pairs of type "
              << std::endl;
    for (const std::string& st : skippedpairs) {
      std::cout << st << std::endl;
    }
    std::cout << "pairs were skipped" << std::endl;
  }
 
  std::cout << std::endl
            << " ... ... Created " << top.NBList().size() << " direct pairs.";
  if (useExcitonCutoff_) {
    std::cout << std::endl
              << " ... ... Determining classical pairs " << std::endl;
    Index classical_pairs = DetClassicalPairs(top);
    std::cout << " ... ... Found " << classical_pairs << " classical pairs "
              << std::endl;
  }
 
  // sort qmpairs by seg1id and then by seg2id then reindex the pair id
  // according to that.
  top.NBList().sortAndReindex([](QMPair* a, QMPair* b) {
    if (a->Seg1()->getId() != b->Seg1()->getId()) {
      return a->Seg1()->getId() < b->Seg1()->getId();
    }
    return a->Seg2()->getId() < b->Seg2()->getId();
  });
 
  return true;
}
}  // namespace xtp
}  // namespace votca