save_ortho_mos

Save orthonormalized MOs in the EZFIO.

This program reads the current MOs, computes the corresponding overlap matrix in the MO basis

and perform a Lowdin orthonormalization : \(MO_{new} = S^{-1/2} MO_{guess}\).

Thanks to the Lowdin orthonormalization, the new MOs are the most similar to the guess MOs.

Needs:

mo_label

Calls:

orthonormalize_mos()

save_mos()

Touches:

mo_coef

mo_label