36 out <<
"Runs excitation/charge transport calculators\n";
54 std::unique_ptr<xtp::QMCalculator>
calc_ =
nullptr;
62 std::cout <<
"... " <<
calc_->Identify() << std::endl;
64 calc_->setnThreads(nThreads);
69 std::cout <<
"... " <<
calc_->Identify() << std::endl;
70 return calc_->EvaluateFrame(top);
73int main(
int argc,
char** argv) {
76 return xtprun.
Exec(argc, argv);
std::vector< std::string > CalculatorNames() const
void CreateCalculator(const std::string &name)
void AddCommandLineOpt() final
bool EvaluateFrame(votca::xtp::Topology &top) final
void HelpText(std::ostream &out) final
help text of application without version information
std::string CalculatorType() const
std::unique_ptr< xtp::QMCalculator > calc_
void CheckOptions() final
std::string ProgramName() final
program name
bool savetoStateFile() const final
Container for segments and box and atoms.
votca::tools::Property options_
base class for all analysis tools
int main(int argc, char **argv)