qp_plugins_scemama

History

Anthony Scemama d8a7caf967 Fixed #1		2022-04-11 23:03:50 +02:00
..
.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	Det-CSF conversion	2021-12-03 14:48:52 +01:00
README.rst	champ module	2019-01-23 17:42:42 +01:00
qp_convert.py	Fixed basis bug	2020-09-24 10:07:25 +02:00
save_for_champ.irp.f	Fixed bug	2021-12-03 17:39:10 +01:00
write_champ_csf.irp.f	Fixed #1	2022-04-11 23:03:50 +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).