scemama/qp_plugins_scemama
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qp_plugins_scemama/stable/champ
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Anthony Scemama aacc3057c8 Added export_integrals
2020-03-23 17:34:43 +01:00
..
.gitignore Added 2RDM plugin 2019-05-15 09:43:03 +02:00
EZFIO.cfg champ module 2019-01-23 17:42:42 +01:00
NEED champ module 2019-01-23 17:42:42 +01:00
qp_convert.py Added export_integrals 2020-03-23 17:34:43 +01:00
README.rst champ module 2019-01-23 17:42:42 +01:00
save_for_champ.irp.f Accelerated 2019-06-18 11:15:17 +02:00

README.rst 

===============
CHAMP Interface
===============

Interface from Quantum Package to
[CHAMP](https://www.utwente.nl/en/tnw/ccp/research/CHAMP.html).


For multi-state calculations, to extract state 2 use:

.. code-block:: bash

   QP_STATE=2 qp_run save_for_champ x.ezfio

(state 1 is the ground state).