znemo.cc File Reference

#include <madness/chem/znemo.h>

Include dependency graph for apps/znemo/znemo.cc:

Functions
int	main (int argc, char **argv)

Function Documentation

main()

int main	(	int	argc,
		char **	argv
	)

References e(), energy, madness::error(), madness::finalize(), madness::Tensor< T >::flat(), madness::Znemo::help(), madness::initialize(), madness::commandlineparser::key_exists(), madness::MolecularOptimizer::optimize(), madness::MolecularOptimizer::parameters, madness::QCCalculationParametersBase::print(), madness::print(), madness::print_header1(), madness::print_header2(), madness::Znemo::print_parameters(), madness::info::print_revision_information(), madness::World::rank(), madness::QCCalculationParametersBase::set_derived_value(), madness::commandlineparser::set_keyval(), madness::startup(), and madness::wall_time().