38 lines
484 B
ReStructuredText
38 lines
484 B
ReStructuredText
.. _rotate_mos:
|
|
|
|
.. program:: rotate_mos
|
|
|
|
==========
|
|
rotate_mos
|
|
==========
|
|
|
|
|
|
|
|
|
|
Rotates molecular orbitals i and j by combining them as
|
|
$1/\sqrt{2} ( \phi_i + \phi_j )$ and
|
|
$1/\sqrt{2} ( \phi_i - \phi_j )$.
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`ao_num`
|
|
* :c:data:`mo_num`
|
|
* :c:data:`mo_coef`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`save_mos`
|
|
|
|
Touches:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`mo_coef`
|