qp2/docs/source/programs/save_ortho_mos.rst

.. _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`