quantum_package

mirror of https://github.com/LCPQ/quantum_package synced 2024-11-03 20:54:00 +01:00

History

Anthony Scemama 60a13efccd Shells in README		2015-11-08 21:37:50 +01:00
..
.gitignore	Epic merge for the doc...	2015-07-16 15:44:51 +02:00
loc_cele.irp.f	Shells in README	2015-11-08 21:37:50 +01:00
loc.f	MRCC(PT2) converges	2015-07-02 00:45:36 +02:00
NEEDED_CHILDREN_MODULES	Realy fix #84	2015-07-03 12:35:24 +02:00
README.rst	Update readme	2015-11-08 21:02:55 +01:00
tree_dependency.png	Going back to png	2015-07-16 14:25:20 +02:00

README.rst

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>`_
  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.

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>`_

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.