2015-07-02 00:45:36 +02:00
|
|
|
Documentation
|
|
|
|
=============
|
|
|
|
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
|
|
`loc_rasorb <http://github.com/LCPQ/quantum_package/tree/master/src/loc_cele/loc_cele.irp.f#L1>`_
|
2015-07-03 12:40:48 +02:00
|
|
|
This program performs a localization of the active orbitals
|
|
|
|
of a CASSCF wavefunction, reading the orbitals from a RASORB
|
|
|
|
file of molcas.
|
2015-07-03 14:32:22 +02:00
|
|
|
id1=max is the number of MO in a given symmetry.
|
2015-07-02 00:45:36 +02:00
|
|
|
|
|
|
|
Needed Modules
|
|
|
|
==============
|
|
|
|
|
|
|
|
.. Do not edit this section. It was auto-generated from the
|
|
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
|
|
|
|
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
|
|
|
|
|
2015-11-08 21:02:55 +01:00
|
|
|
Needed Modules
|
|
|
|
==============
|
|
|
|
.. Do not edit this section It was auto-generated
|
|
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
|
|
|
|
|
|
.. image:: tree_dependency.png
|
|
|
|
|
|
|
|
* `MO_Basis <http://github.com/LCPQ/quantum_package/tree/master/src/MO_Basis>`_
|
|
|
|
|
|
|
|
Documentation
|
|
|
|
=============
|
|
|
|
.. Do not edit this section It was auto-generated
|
|
|
|
.. by the `update_README.py` script.
|
|
|
|
|
|
|
|
|
|
|
|
`loc_rasorb <http://github.com/LCPQ/quantum_package/tree/master/plugins/loc_cele/loc_cele.irp.f#L1>`_
|
|
|
|
This program performs a localization of the active orbitals
|
|
|
|
of a CASSCF wavefunction, reading the orbitals from a RASORB
|
|
|
|
file of molcas.
|
|
|
|
id1=max is the number of MO in a given symmetry.
|
|
|
|
|