geometry_optimization.h File Reference

#include <occ/io/occ_input.h>
#include <occ/qm/wavefunction.h>
#include <occ/core/vibration.h>

Include dependency graph for geometry_optimization.h:

Namespaces
namespace	occ
namespace	occ::driver

Functions
qm::Wavefunction	occ::driver::geometry_optimization (const io::OccInput &config)
	Perform geometry optimization.
std::pair< qm::Wavefunction, core::VibrationalModes >	occ::driver::geometry_optimization_with_frequencies (const io::OccInput &config, bool run_frequencies=true)
	Perform geometry optimization with optional vibrational analysis.