25 lines
602 B
ReStructuredText
25 lines
602 B
ReStructuredText
========
|
|
mo_basis
|
|
========
|
|
|
|
Molecular orbitals are expressed as
|
|
|
|
.. math::
|
|
|
|
\phi_k({\bf r}) = \sum_i C_{ik} \chi_k({\bf r})
|
|
|
|
|
|
where :math:`\chi_k` are *normalized* atomic basis functions.
|
|
|
|
The current set of |MOs| has a label `mo_label`.
|
|
When the orbitals are modified, the label should also be updated to keep
|
|
everything consistent.
|
|
|
|
When saving the |MOs|, the :file:`mo_basis` directory of the |EZFIO| database
|
|
is copied in the :file:`save` directory, named by the current `mo_label`. All
|
|
this is done with the script named :file:`save_current_mos.sh` in the
|
|
:file:`$QP_ROOT/scripts` directory.
|
|
|
|
|
|
|