HessianJob.cpp

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/*
** This file is part of eOn.
**
** SPDX-License-Identifier: BSD-3-Clause
**
** Copyright (c) 2010--present, eOn Development Team
** All rights reserved.
**
** Repo:
** https://github.com/TheochemUI/eOn
*/
#include "eon/HessianJob.h"
#include "eon/BaseStructures.h"
#include "eon/EonLogger.h"
#include "eon/HelperFunctions.h"
#include "eon/Hessian.h"
#include "eon/JobResult.h"
#include "eon/Matter.h"
#include "eon/MobileAtoms.h"
#include "eon/PotRegistry.h"
#include "eon/Potential.h"
 
#include <filesystem>
#include <format>
#include <fstream>
#include <stdexcept>
#include <string>
 
namespace eonc {
 
std::vector<std::string> HessianJob::run(void) {
  std::string matter_in = eonc::helpers::getRelevantFile("pos.con");
 
  std::vector<std::string> returnFiles;
 
  auto matter = std::make_unique<Matter>(pot, params);
 
  if (!eonc::io::io_ok(matter->con2matter(matter_in))) {
    EONC_LOG_CRITICAL("Failed to load {}", matter_in);
    throw std::runtime_error("failed to load " + matter_in);
  }
 
  Hessian hessian(params, matter.get());
 
  // [Hessian] phva_atoms = PHVA mobile/active set (displaced in FD). free/fixed
  // is the optimizer mask; resolveMobileAtoms intersects the list with free.
  const VectorXi mobile = eonc::resolveMobileAtoms(
      matter.get(), params.hessian_options().phva_atoms);
  const bool no_mobile = mobile.size() == 0;
  bool freqs_ok = false;
  bool modes_ok = false;
  if (!no_mobile) {
    const VectorXd freqs = hessian.getFreqs(matter.get(), mobile);
    freqs_ok = freqs.size() > 0;
    if (freqs_ok && params.hessian_options().write_modes) {
      modes_ok = writeNormalModes(*matter, mobile, freqs, hessian.getModes(),
                                  "modes.con");
      if (!modes_ok) {
        EONC_LOG_ERROR("[Hessian] failed to write modes.con");
      }
    }
  }
 
  std::string results_file("results.dat");
  returnFiles.push_back(results_file);
 
  const auto status =
      freqs_ok ? RunStatus::GOOD : RunStatus::FAIL_POTENTIAL_FAILED;
  auto env = JobResultEnvelope::fromMinimization(
      status, params.potential_options().potential,
      PotRegistry::get().total_force_calls(), false, 0.0);
  env.job_type = "hessian";
  env.extras.emplace_back("force_calls", static_cast<double>(env.force_calls));
  env.writeResultsDat(results_file);
  if (std::filesystem::exists("hessian.dat")) {
    returnFiles.push_back("hessian.dat");
  }
  if (modes_ok) {
    returnFiles.push_back("modes.con");
  }
 
  return returnFiles;
}
 
} // namespace eonc