SAVE_ORTHO_MOS(1)

NAME
save_ortho_mos - | Quantum Package > 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.

Calls:

•   orthonormalize_mos()

•   save_mos()

    Touches:

•   mo_coef

•   mo_label

AUTHOR
A. Scemama, E. Giner

COPYRIGHT
2019, A. Scemama, E. Giner