2019-01-25 11:39:31 +01:00
|
|
|
.. _molden:
|
|
|
|
|
|
|
|
|
|
.. program:: molden
|
|
|
|
|
|
|
|
|
|
======
|
|
|
|
|
molden
|
|
|
|
|
======
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
2019-01-25 14:54:22 +01:00
|
|
|
|
2019-01-29 15:40:00 +01:00
|
|
|
Produces a Molden file
|
2019-01-25 14:54:22 +01:00
|
|
|
|
|
|
|
|
Needs:
|
|
|
|
|
|
2019-01-25 11:39:31 +01:00
|
|
|
.. hlist::
|
|
|
|
|
:columns: 3
|
|
|
|
|
|
2019-03-06 14:12:55 +01:00
|
|
|
* :c:data:`nucl_list_shell_aos`
|
|
|
|
|
* :c:data:`mo_occ`
|
2019-01-25 11:39:31 +01:00
|
|
|
* :c:data:`ezfio_filename`
|
2019-03-06 14:12:55 +01:00
|
|
|
* :c:data:`mo_coef`
|
|
|
|
|
* :c:data:`ao_coef`
|
|
|
|
|
* :c:data:`ao_power`
|
|
|
|
|
* :c:data:`fock_matrix_mo`
|
|
|
|
|
* :c:data:`ao_num`
|
|
|
|
|
* :c:data:`ao_prim_num`
|
|
|
|
|
* :c:data:`mo_num`
|
|
|
|
|
* :c:data:`nucl_coord`
|
|
|
|
|
* :c:data:`ao_l`
|
|
|
|
|
* :c:data:`nucl_charge`
|
|
|
|
|
* :c:data:`ao_expo`
|
|
|
|
|
* :c:data:`element_name`
|
|
|
|
|
* :c:data:`nucl_num`
|
2019-01-25 11:39:31 +01:00
|
|
|
|
|
|
|
|
Calls:
|
|
|
|
|
|
|
|
|
|
.. hlist::
|
|
|
|
|
:columns: 3
|
|
|
|
|
|
2019-03-06 14:12:55 +01:00
|
|
|
* :c:func:`isort`
|
