/*
* Copyright 2009-2019 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.
*
*/
#include "xtpdft.h"
#include <boost/algorithm/string.hpp>
#include <boost/filesystem.hpp>
#include <boost/format.hpp>
#include <iomanip>
#include <stdio.h>
#include <votca/tools/constants.h>
namespace votca {
namespace xtp {
using namespace std;
void XTPDFT::Initialize(tools::Property& options) {
_xtpdft_options = options;
_log_file_name = "system_dft.orb";
ParseCommonOptions(options);
}
bool XTPDFT::WriteInputFile(const Orbitals& orbitals) {
_orbitals = orbitals;
_orbitals.setQMpackage(getPackageName());
return true;
}
/**
* Run calls DFTENGINE
*/
bool XTPDFT::Run() {
DFTEngine xtpdft;
xtpdft.Initialize(_xtpdft_options);
xtpdft.setLogger(_pLog);
if (_write_charges) {
xtpdft.setExternalcharges(&_externalsites);
}
bool success = xtpdft.Evaluate(_orbitals);
_basisset_name = xtpdft.getDFTBasisName();
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;
}
void XTPDFT::CleanUp() {
if (_cleanup.size() != 0) {
XTP_LOG(Log::info, *_pLog) << "Removing " << _cleanup << " files" << flush;
tools::Tokenizer tok_cleanup(_cleanup, ", ");
std::vector<std::string> cleanup_info;
tok_cleanup.ToVector(cleanup_info);
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;
}
/**
* Dummy, because XTPDFT adds info to orbitals directly
*/
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::error, *_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