is_converged

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:

bool