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qp2/docs/source/programs/save_ortho_mos.rst

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.. _save_ortho_mos:
.. program:: save_ortho_mos
==============
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 : :math:`MO_{new} = S^{-1/2} MO_{guess}`.
Thanks to the Lowdin orthonormalization, the new MOs are the most similar to the guess MOs.
Needs:
.. hlist::
:columns: 3
* :c:data:`mo_label`
Calls:
.. hlist::
:columns: 3
* :c:func:`orthonormalize_mos`
* :c:func:`save_mos`
Touches:
.. hlist::
:columns: 3
* :c:data:`mo_coef`
* :c:data:`mo_label`