xtp_run.cc

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/*
 *            Copyright 2009-2023 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.
 *
 */
 
// Local VOTCA includes
#include "votca/xtp/calculatorfactory.h"
#include "votca/xtp/stateapplication.h"
#include <memory>
 
using namespace votca;
 
class XtpRun final : public xtp::StateApplication {
 public:
  XtpRun() = default;
 
  ~XtpRun() = default;
  std::string ProgramName() final { return "xtp_run"; }
 
  void HelpText(std::ostream& out) final {
    out << "Runs excitation/charge transport calculators\n";
  }
 
 protected:
  void CreateCalculator(const std::string& name);
  void ConfigCalculator();
  bool savetoStateFile() const final { return calc_->WriteToStateFile(); }
 
  bool EvaluateFrame(votca::xtp::Topology& top) final;
  std::string CalculatorType() const { return "Calculator"; }
  void CheckOptions() final {};
  std::vector<std::string> CalculatorNames() const {
    return xtp::Calculatorfactory().getKeys();
  }
 
  void AddCommandLineOpt() final {};
 
 private:
  std::unique_ptr<xtp::QMCalculator> calc_ = nullptr;
};
 
void XtpRun::CreateCalculator(const std::string& name) {
  calc_ = xtp::Calculatorfactory().Create(name);
}
 
void XtpRun::ConfigCalculator() {
  std::cout << "... " << calc_->Identify() << std::endl;
  Index nThreads = OptionsMap()["nthreads"].as<Index>();
  calc_->setnThreads(nThreads);
  calc_->Initialize(options_);
}
 
bool XtpRun::EvaluateFrame(xtp::Topology& top) {
  std::cout << "... " << calc_->Identify() << std::endl;
  return calc_->EvaluateFrame(top);
}
 
int main(int argc, char** argv) {
 
  XtpRun xtprun;
  return xtprun.Exec(argc, argv);
}