/*
* 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_COUPLING_EXCL_H
#define _CALC_COUPLING_EXCL_H
#include <votca/tools/property.h>
#include <boost/filesystem.hpp>
#include <sys/stat.h>
#include <votca/xtp/parallelxjobcalc.h>
#include <votca/xtp/qmstate.h>
namespace votca {
namespace xtp {
/**
* \brief Evaluates Transition Charge distributions classically
*
* Evaluates the electrostatic classical coupling between molecules in
* their excited states.
* Callname: iexcitoncl
*/
class IEXCITON : public ParallelXJobCalc<std::vector<Job> > {
public:
void Initialize(tools::Property &options) override;
std::string Identify() override { return "iexcitoncl"; }
Job::JobResult EvalJob(const Topology &top, Job &job,
QMThread &Thread) override;
void WriteJobFile(const Topology &top) override;
void ReadJobFile(Topology &top) override;
private:
QMState GetElementFromMap(const std::string &elementname) const;
std::map<std::string, QMState> FillParseMaps(const std::string &Mapstring);
double _cutoff;
std::map<std::string, QMState> _statemap;
};
} // namespace xtp
} // namespace votca
#endif /* _CALC_INTEGRALS_DFT_H */