vibeqc.MolecularOptimizeResult

class vibeqc.MolecularOptimizeResult(system, energy, gradient, n_iter, converged, trajectory_frames=None, trajectory_energies=None, message='')

Bases: object

Container for molecular geometry optimization results.

message says in words why the optimizer stopped; it is empty for a result built without one.

Parameters:

• system (Molecule)

• energy (float)

• gradient (np.ndarray)

• n_iter (int)

• converged (bool)

• trajectory_frames (Optional[list[Molecule]])

• trajectory_energies (Optional[list[float]])

• message (str)

__init__(system, energy, gradient, n_iter, converged, trajectory_frames=None, trajectory_energies=None, message='')

Parameters:

• system (vibeqc._vibeqc_core.Molecule)

• energy (float)

• gradient (ndarray)

• n_iter (int)

• converged (bool)

• trajectory_frames (list[vibeqc._vibeqc_core.Molecule] | None)

• trajectory_energies (list[float] | None)

• message (str)

Methods

__init__(system, energy, gradient, n_iter, ...)
to_geomopt_result(optimizer, *[, method, ...])	The same outcome as a vibeqc.geomopt.GeomOptResult.

to_geomopt_result(optimizer, *, method=None, basis=None, functional=None)

The same outcome as a vibeqc.geomopt.GeomOptResult.

GeomOptResult is the result type the geom_opt= optimizers return and the one a vibeqc.geomopt.GeomOptFailedError carries, so a caller handling a failed optimization sees one shape whichever backend ran.

Parameters:

• optimizer (str)

• method (Optional[str])

• basis (Optional[str])

• functional (Optional[str])

Return type:

GeomOptResult