mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-20 14:58:19 +02:00
18 lines
467 B
ReStructuredText
18 lines
467 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.
|
|
|
|
File: :file:`tools/save_ortho_mos.irp.f` |