/*
* 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 VOTCA_XTP_IQM_H
#define VOTCA_XTP_IQM_H
#include <votca/tools/property.h>
#include <boost/filesystem.hpp>
#include <sys/stat.h>
#include <votca/xtp/bsecoupling.h>
#include <votca/xtp/dftcoupling.h>
#include <votca/xtp/gwbse.h>
#include <votca/xtp/orbitals.h>
#include <votca/xtp/parallelxjobcalc.h>
namespace votca {
namespace xtp {
/**
* \brief DFT & GWBSE-based coupling elements
*
* Evaluates DFT & GWBSE-based coupling elements for all conjugated
* segments from the neighbor list. Requires molecular orbitals of two monomers
* and a dimer in GAUSSIAN, NWChem, or ORCAformat.
*
* Callname: iqm
*/
class IQM : public ParallelXJobCalc<std::vector<Job> > {
public:
void Initialize(tools::Property& options) override;
std::string Identify() override { return "iqm"; }
Job::JobResult EvalJob(const Topology& top, Job& job,
QMThread& Thread) override;
void WriteJobFile(const Topology& top) override;
void ReadJobFile(Topology& top) override;
private:
double GetBSECouplingFromProp(tools::Property& bseprop, const QMState& stateA,
const QMState& stateB);
double GetDFTCouplingFromProp(tools::Property& dftprop, Index stateA,
Index stateB);
void SetJobToFailed(Job::JobResult& jres, Logger& pLog,
const std::string& errormessage);
void WriteLoggerToFile(const std::string& logfile, Logger& logger);
void addLinkers(std::vector<const Segment*>& segments, const Topology& top);
bool isLinker(const std::string& name);
void ParseOptionsXML(tools::Property& opt);
std::map<std::string, QMState> FillParseMaps(const std::string& Mapstring);
QMState GetElementFromMap(const std::map<std::string, QMState>& elementmap,
const std::string& elementname) const;
tools::Property _dftpackage_options;
tools::Property _gwbse_options;
tools::Property _bsecoupling_options;
tools::Property _dftcoupling_options;
// what to do
bool _do_dft_input = false;
bool _do_dft_run = false;
bool _do_dft_parse = false;
bool _do_dftcoupling = false;
bool _do_gwbse = false;
bool _do_bsecoupling = false;
std::map<std::string, QMState> _linkers;
// what to write in the storage
bool _store_dft = false;
bool _store_gw = false;
// parsing options
std::map<std::string, QMState> _singlet_levels;
std::map<std::string, QMState> _triplet_levels;
std::map<std::string, QMState> _hole_levels;
std::map<std::string, QMState> _electron_levels;
};
} // namespace xtp
} // namespace votca
#endif