This is the complete list of members for occ::xtb::ExternalXtbCalculator, including all inherited members.

bond_orders() const	occ::xtb::ExternalXtbCalculator
charges() const	occ::xtb::ExternalXtbCalculator
ExternalXtbCalculator(const occ::core::Molecule &mol)	occ::xtb::ExternalXtbCalculator
ExternalXtbCalculator(const occ::core::Dimer &dimer)	occ::xtb::ExternalXtbCalculator
ExternalXtbCalculator(const occ::core::Molecule &mol, Method method)	occ::xtb::ExternalXtbCalculator
ExternalXtbCalculator(const occ::core::Dimer &dimer, Method method)	occ::xtb::ExternalXtbCalculator
ExternalXtbCalculator(const occ::crystal::Crystal &crystal)	occ::xtb::ExternalXtbCalculator
ExternalXtbCalculator(const occ::crystal::Crystal &crystal, Method method)	occ::xtb::ExternalXtbCalculator
gradients() const	occ::xtb::ExternalXtbCalculator	inline
lattice_vectors() const	occ::xtb::ExternalXtbCalculator	inline
Method enum name	occ::xtb::ExternalXtbCalculator
num_atoms() const	occ::xtb::ExternalXtbCalculator	inline
partial_charges() const	occ::xtb::ExternalXtbCalculator	inline
positions() const	occ::xtb::ExternalXtbCalculator	inline
set_accuracy(double accuracy)	occ::xtb::ExternalXtbCalculator
set_charge(double c)	occ::xtb::ExternalXtbCalculator
set_max_iterations(int iterations)	occ::xtb::ExternalXtbCalculator
set_mixer_damping(double damping_factor)	occ::xtb::ExternalXtbCalculator
set_num_unpaired_electrons(int n)	occ::xtb::ExternalXtbCalculator
set_solvation_model(const std::string &)	occ::xtb::ExternalXtbCalculator
set_solvent(const std::string &solvent_name)	occ::xtb::ExternalXtbCalculator
set_temperature(double temp)	occ::xtb::ExternalXtbCalculator
single_point_energy()	occ::xtb::ExternalXtbCalculator
to_crystal() const	occ::xtb::ExternalXtbCalculator
to_molecule() const	occ::xtb::ExternalXtbCalculator
update_structure(const Mat3N &positions)	occ::xtb::ExternalXtbCalculator
update_structure(const Mat3N &positions, const Mat3 &lattice)	occ::xtb::ExternalXtbCalculator
virial() const	occ::xtb::ExternalXtbCalculator	inline