/*
* 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.
*
*/
#pragma once
#ifndef _CALC_XTP_EQM_H
#define _CALC_XTP_EQM_H
#include <votca/xtp/gwbse.h> // including GWBSE functionality
#include <votca/xtp/parallelxjobcalc.h>
#include <votca/xtp/qmpackagefactory.h>
#include <votca/xtp/segment.h>
namespace votca {
namespace xtp {
/**
* \brief GWBSE implementation
*
* Evaluates DFT and GWBSE for all molecules
* Requires a first-principles package, i.e. GAUSSIAN, ORCA, NWChem
*
* Callname: eqm
*/
class EQM : public ParallelXJobCalc<std::vector<Job> > {
public:
std::string Identify() override { return "eqm"; }
void Initialize(tools::Property &options) override;
Job::JobResult EvalJob(const Topology &top, Job &job,
QMThread &thread) override;
void CleanUp() { ; }
void WriteJobFile(const Topology &top) override;
void ReadJobFile(Topology &) override { return; }
private:
void WriteLoggerToFile(const std::string &logfile, Logger &logger);
void SetJobToFailed(Job::JobResult &jres, Logger &pLog,
const std::string &errormessage);
void ParseOptionsXML(tools::Property &options);
tools::Property _package_options;
tools::Property _gwbse_options;
tools::Property _esp_options;
// what to do
bool _do_dft_input;
bool _do_dft_run;
bool _do_dft_parse;
bool _do_gwbse;
bool _do_esp;
};
} // namespace xtp
} // namespace votca
#endif /* _CALC_GWBSE_TOOL_H */