iexcitoncl.h

Go to the documentation of this file.

/*
 *            Copyright 2009-2020 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_IEXCITONCL_H
#define VOTCA_XTP_IEXCITONCL_H
 
// Third party includes
#include <sys/stat.h>
 
// VOTCA includes
#include <votca/tools/property.h>
 
// Local VOTCA includes
#include "votca/xtp/parallelxjobcalc.h"
#include "votca/xtp/qmstate.h"
 
namespace votca {
namespace xtp {
 
class IEXCITON final : public ParallelXJobCalc<std::vector<Job> > {
 public:
  std::string Identify() const { return "iexcitoncl"; }
 
  Job::JobResult EvalJob(const Topology &top, Job &job, QMThread &opThread);
 
  void WriteJobFile(const Topology &top);
  void ReadJobFile(Topology &top);
 
 protected:
  void ParseSpecificOptions(const tools::Property &user_options);
 
 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  // VOTCA_XTP_IEXCITONCL_H