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

atomic_numbers() const	occ::xtb::XtbCalculator	inline
backend_name() const	occ::xtb::XtbCalculator	inline
bond_orders() const	occ::xtb::XtbCalculator
charge() const	occ::xtb::XtbCalculator	inline
charges() const	occ::xtb::XtbCalculator
compute_energy_and_gradient(bool numerical=false, double step_bohr=1e-3)	occ::xtb::XtbCalculator
compute_gradient_analytical()	occ::xtb::XtbCalculator	inline
compute_gradient_numerical(double step_bohr=1e-3)	occ::xtb::XtbCalculator	inline
compute_hessian_numerical(double step_bohr=0.005)	occ::xtb::XtbCalculator
compute_vibrational_modes(double step_bohr=0.005, bool project_tr_rot=false)	occ::xtb::XtbCalculator
dispersion_energy() const	occ::xtb::XtbCalculator	inline
gradient()	occ::xtb::XtbCalculator
gradient_numerical(double step_bohr=1e-3)	occ::xtb::XtbCalculator
include_dispersion() const	occ::xtb::XtbCalculator
include_multipoles() const	occ::xtb::XtbCalculator
is_periodic() const	occ::xtb::XtbCalculator	inline
kpoints() const	occ::xtb::XtbCalculator
last_result() const	occ::xtb::XtbCalculator	inline
lattice() const	occ::xtb::XtbCalculator
max_iterations() const	occ::xtb::XtbCalculator
Method enum name	occ::xtb::XtbCalculator
method() const	occ::xtb::XtbCalculator	inline
method_name() const	occ::xtb::XtbCalculator	inline
mixer_damping() const	occ::xtb::XtbCalculator
num_atoms() const	occ::xtb::XtbCalculator	inline
num_unpaired_electrons() const	occ::xtb::XtbCalculator	inline
operator=(XtbCalculator &&)=default	occ::xtb::XtbCalculator
operator=(const XtbCalculator &)=delete	occ::xtb::XtbCalculator
positions() const	occ::xtb::XtbCalculator	inline
print_summary() const	occ::xtb::XtbCalculator
repulsion_energy() const	occ::xtb::XtbCalculator	inline
scc_energy() const	occ::xtb::XtbCalculator	inline
set_charge(double c)	occ::xtb::XtbCalculator
set_include_dispersion(bool on)	occ::xtb::XtbCalculator
set_include_multipoles(bool on)	occ::xtb::XtbCalculator
set_kpoints(int n1, int n2, int n3)	occ::xtb::XtbCalculator
set_max_iterations(int iterations)	occ::xtb::XtbCalculator
set_mixer_damping(double damping_factor)	occ::xtb::XtbCalculator
set_num_unpaired_electrons(int n)	occ::xtb::XtbCalculator
set_solvation_model(std::shared_ptr< XtbSolvationModel > model)	occ::xtb::XtbCalculator
set_solvent(const std::string &name)	occ::xtb::XtbCalculator
set_temperature(double temp)	occ::xtb::XtbCalculator
single_point()	occ::xtb::XtbCalculator
single_point_energy()	occ::xtb::XtbCalculator
solvation_model() const	occ::xtb::XtbCalculator
temperature() const	occ::xtb::XtbCalculator
to_crystal() const	occ::xtb::XtbCalculator
to_molecule() const	occ::xtb::XtbCalculator
to_wavefunction() const	occ::xtb::XtbCalculator
total_energy() const	occ::xtb::XtbCalculator	inline
update_structure(const Mat3N &positions)	occ::xtb::XtbCalculator
update_structure(const Mat3N &positions, const Mat3 &lattice_bohr)	occ::xtb::XtbCalculator
XtbCalculator(const occ::core::Molecule &mol)	occ::xtb::XtbCalculator	explicit
XtbCalculator(const occ::core::Dimer &dimer)	occ::xtb::XtbCalculator	explicit
XtbCalculator(const occ::crystal::Crystal &crystal)	occ::xtb::XtbCalculator	explicit
XtbCalculator(XtbCalculator &&)=default	occ::xtb::XtbCalculator
XtbCalculator(const XtbCalculator &)=delete	occ::xtb::XtbCalculator