40 lines
645 B
ReStructuredText
40 lines
645 B
ReStructuredText
.. _sort_by_fock_energies:
|
|
|
|
.. program:: sort_by_fock_energies
|
|
|
|
=====================
|
|
sort_by_fock_energies
|
|
=====================
|
|
|
|
|
|
|
|
|
|
Program that saves the current |MOs| ordered by diagonal element of the Fock operator.
|
|
|
|
Warning : the Fock operator, and therefore its matrix elements, depends on the occupancy.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`fock_matrix_mo`
|
|
* :c:data:`ao_num`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`mo_coef`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`dsort`
|
|
* :c:func:`save_mos`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_coef`
|