mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-25 13:53:43 +01:00
35 lines
639 B
ReStructuredText
35 lines
639 B
ReStructuredText
.. _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.
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`orthonormalize_mos`
|
|
* :c:func:`save_mos`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_coef`
|
|
* :c:data:`mo_label`
|