mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-20 06:48:20 +02:00
8f89e3d239
* Documentation * Improved qp_set_frozen_core * Changed all ishft * New install script OK * Variable level shift in HF
31 lines
395 B
ReStructuredText
31 lines
395 B
ReStructuredText
.. _champ:
|
|
|
|
.. program:: champ
|
|
|
|
.. default-role:: option
|
|
|
|
===============
|
|
CHAMP Interface
|
|
===============
|
|
|
|
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).
|
|
|
|
|
|
|
|
|
|
|
|
EZFIO parameters
|
|
----------------
|
|
|
|
.. option:: ci_threshold
|
|
|
|
Threshold on the CI coefficients as in QMCChem
|
|
|
|
Default: 1.e-8
|