scemama/qp_plugins_scemama
1
0
Fork 0
mirror of https://gitlab.com/scemama/qp_plugins_scemama.git synced 2024-12-23 04:43:38 +01:00
Code Issues Releases Wiki Activity
a541abd04a
qp_plugins_scemama/devel/qmcchem
History
Anthony Scemama a264f8bb6f Merge branch 'master' of gitlab.com:scemama/qp_plugins_scemama
2023-05-31 11:02:17 +02:00
..
expand_spindets_qmcchem.irp.f Added QMCChem module 2019-07-23 15:12:25 +02:00
EZFIO.cfg Added QMCChem module 2019-07-23 15:12:25 +02:00
NEED Added export_trexio routine 2023-03-09 10:50:44 +01:00
pot_ao_pseudo_ints.irp.f Added QMCChem module 2019-07-23 15:12:25 +02:00
pseudo.irp.f Added QMCChem module 2019-07-23 15:12:25 +02:00
qmc_e_curve2.irp.f Estimate cost 2021-06-27 23:45:30 +02:00
qmc_e_curve.irp.f Rewrote qmc_e_curve 2023-05-24 15:23:39 +02:00
README.rst Added QMCChem module 2019-07-23 15:12:25 +02:00
save_for_qmcchem.irp.f Fix normalization factor in trexio 2023-05-31 11:01:37 +02:00
truncate_wf_qmcchem.irp.f Added QMCChem module 2019-07-23 15:12:25 +02:00

README.rst 

==============
QmcChem Module
==============

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

``
QP_STATE=2 qp_run save_for_qmcchem x.ezfio
``
(state 1 is the ground state).