xtpdft.cc

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/*
 *            Copyright 2009-2023 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.
 *
 */
 
// Standard includes
#include <cstdio>
#include <iomanip>
 
// Third party includes
#include <boost/algorithm/string.hpp>
#include <boost/format.hpp>
 
// VOTCA includes
#include <votca/tools/constants.h>
 
// Local private VOTCA includes
#include "xtpdft.h"
 
namespace votca {
namespace xtp {
using namespace std;
 
Eigen::Matrix3d XTPDFT::GetPolarizability() const {
  const std::string file = run_dir_ + "/" + log_file_name_;
  Orbitals orb;
  orb.ReadFromCpt(file);
  if (!orb.hasPolarizability()) {
    throw std::runtime_error(file +
                             " contains no polarizability; run xtpdft with "
                             "dftpackage.xtpdft.polarizability=true");
  }
  XTP_LOG(Log::error, *pLog_) << "Polarizability read from " << file << flush;
  return orb.getPolarizability();
}
 
void XTPDFT::ParseSpecificOptions(const tools::Property& options) {
  const std::string job_name = options.get("temporary_file").as<std::string>();
  log_file_name_ = job_name + ".orb";
  mo_file_name_ = log_file_name_;
}
 
bool XTPDFT::WriteInputFile(const Orbitals& orbitals) {
  orbitals_ = orbitals;
  orbitals_.setQMpackage(getPackageName());
  orbitals_.setChargeAndSpin(charge_, spin_);
  return true;
}

bool XTPDFT::RunDFT() {
  DFTEngine xtpdft;
  xtpdft.Initialize(options_);
  xtpdft.setLogger(pLog_);
  xtpdft.setWarmStart(warm_start_);
 
  if (!externalsites_.empty()) {
    xtpdft.setExternalcharges(&externalsites_);
  }
  if (has_ewaldgrid_) {
    xtpdft.setEwaldgrid(ewaldgrid_);
    if (has_ewald_nuclear_energy_) {
      xtpdft.setEwaldNuclearEnergy(ewald_nuclear_energy_);
    }
  }
 
  if (setup_cache_) {
    xtpdft.setSetupCache(setup_cache_.get());
  }
  xtpdft.setSCFToleranceFloor(scf_energy_floor_, scf_error_floor_);
 
  bool success = xtpdft.Evaluate(orbitals_);
  xtpdft.ReturnSetupCache();
  std::string file_name = run_dir_ + "/" + log_file_name_;
  XTP_LOG(Log::error, *pLog_)
      << "Writing result to " << log_file_name_ << flush;
  orbitals_.WriteToCpt(file_name);
  return success;
}
 
bool XTPDFT::RunActiveDFT() {
  DFTEngine xtpdft;
  xtpdft.Initialize(options_);
  xtpdft.setLogger(pLog_);
 
  if (!externalsites_.empty()) {
    xtpdft.setExternalcharges(&externalsites_);
  }
 
  bool success = xtpdft.EvaluateActiveRegion(orbitals_) &&
                 xtpdft.EvaluateTruncatedActiveRegion(orbitals_);
  std::string file_name = run_dir_ + "/" + log_file_name_;
  XTP_LOG(Log::error, *pLog_)
      << "Writing embedding result to " << log_file_name_ << flush;
  orbitals_.WriteToCpt(file_name);
  return success;
}
 
void XTPDFT::CleanUp() {
  if (cleanup_.size() != 0) {
    XTP_LOG(Log::info, *pLog_) << "Removing " << cleanup_ << " files" << flush;
    std::vector<std::string> cleanup_info =
        tools::Tokenizer(cleanup_, ", ").ToVector();
    for (const std::string& substring : cleanup_info) {
      if (substring == "log") {
        std::string file_name = run_dir_ + "/" + log_file_name_;
        remove(file_name.c_str());
      }
    }
  }
 
  return;
}

bool XTPDFT::ParseMOsFile(Orbitals&) { return true; }
 
bool XTPDFT::ParseLogFile(Orbitals& orbitals) {
  try {
    std::string file_name = run_dir_ + "/" + log_file_name_;
    orbitals.ReadFromCpt(file_name);
    XTP_LOG(Log::info, *pLog_) << (boost::format("QM energy[Hrt]: %4.8f ") %
                                   orbitals.getDFTTotalEnergy())
                                      .str()
                               << flush;
  } catch (std::runtime_error& error) {
    XTP_LOG(Log::error, *pLog_)
        << "Reading" << log_file_name_ << " failed" << flush;
    return false;
  }
  return true;
}
 
}  // namespace xtp
}  // namespace votca