mol2orb.cc

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#include "mol2orb.h"
 
// Third party includes
#include <boost/algorithm/string.hpp>
 
// Local VOTCA includes
#include "votca/xtp/molden.h"
#include "votca/xtp/orbitals.h"
#include <votca/tools/constants.h>
 
namespace votca {
namespace xtp {
 
void Mol2Orb::ParseOptions(const tools::Property& options) {
 
  moldenfile_ = job_name_ + ".molden.input";
  orbfile_ = job_name_ + ".orb";
 
  basisset_name_ = options.get(".basisset").as<std::string>();
  aux_basisset_name_ = options.get(".auxbasisset").as<std::string>();
}
 
bool Mol2Orb::Run() {
  log_.setReportLevel(Log::current_level);
  log_.setMultithreading(true);
  log_.setCommonPreface("\n... ...");
 
  Orbitals orbitals;
 
  Molden molden(log_);
  molden.setBasissetInfo(basisset_name_, aux_basisset_name_);
  molden.parseMoldenFile(moldenfile_, orbitals);
 
  // Save orbitals object
  XTP_LOG(Log::error, log_) << "Saving data to " << orbfile_ << std::flush;
  orbitals.WriteToCpt(orbfile_);
  XTP_LOG(Log::error, log_) << "Done parsing\n" << std::flush;
  return true;
}
 
}  // namespace xtp
}  // namespace votca