5.15.5. minimizer.check_convergence

eminus.minimizer.check_convergence(scf, method, Elist, linmin=None, cg=None, norm_g=None)

Check the energies for every SCF cycle and handle the output.

Parameters:

• scf – SCF object.

• method – Minimization method.

• Elist – Total energies per SCF step.

Keyword Arguments:

• linmin – Cosine between previous search direction and current gradient.

• cg – Conjugate-gradient orthogonality.

• norm_g – Gradient norm.

Returns:

Convergence condition.