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qp2/docs/source/programs/rotate_mos.rst

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.. _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`