is_converged¶
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chemopt.zmat_optimisation.
is_converged
(energies, grad_energy_X, etol=1e-06, gtol=0.0003)[source]¶ Returns if an optimization is converged.
Parameters: - energies (list) – List of energies in hartree.
- grad_energy_X (numpy.ndarray) – Gradient in cartesian coordinates in Hartree / Angstrom.
- etol (float) – Tolerance for the energy.
- gtol (float) – Tolerance for the maximum norm of the gradient.
Returns: Return type: