mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-07-16 16:00:21 +02:00
81bc60eb58
* Fixed energies of non-expected s2 * Moved diag_algorithm in Davdison * Fixed travis * Added print_ci_vector * Documentation * Cleaned qp_set_mo_class.ml * Removed Core in taskserver * Frozen core for heavy atoms * Improved molden module * In sync with manus * Fixed some of the documentation errors
42 lines
646 B
ReStructuredText
42 lines
646 B
ReStructuredText
.. _molden:
|
|
|
|
.. program:: molden
|
|
|
|
======
|
|
molden
|
|
======
|
|
|
|
|
|
|
|
|
|
Produces a Molden file
|
|
|
|
Needs:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:data:`nucl_list_shell_aos`
|
|
* :c:data:`mo_occ`
|
|
* :c:data:`ezfio_filename`
|
|
* :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`
|
|
|
|
Calls:
|
|
|
|
.. hlist::
|
|
:columns: 3
|
|
|
|
* :c:func:`isort`
|