vibeqc.MolecularOptimizeResult¶

class vibeqc.MolecularOptimizeResult(system, energy, gradient, n_iter, converged, trajectory_frames=None, trajectory_energies=None)[source]¶

Bases: object

Container for molecular geometry optimization results.

Parameters:

system (Molecule)
energy (float)
gradient (np.ndarray)
n_iter (int)
converged (bool)
trajectory_frames (Optional[list[Molecule]])
trajectory_energies (Optional[list[float]])

__init__(system, energy, gradient, n_iter, converged, trajectory_frames=None, trajectory_energies=None)[source]¶

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)

Methods

__init__(system, energy, gradient, n_iter, ...)