5.15.10. minimizer.print_scf_step

eminus.minimizer.print_scf_step(scf, method, Elist, linmin, cg, norm_g)[source]

Print the data of one SCF step and the header at the beginning.

Parameters:

  • scf – SCF object.

  • method – Minimization method.

  • Elist – Total energies per SCF step.

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

  • cg – Conjugate-gradient orthogonality.

  • norm_g – Gradient norm.