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qp_plugins_scemama/devel/qmcchem
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Anthony Scemama fcbb5122f2 Merge branch 'master' into 'master' 
# Conflicts:
#   devel/dmc_dress/EZFIO.cfg
#   devel/dmc_dress/dressing_vector.irp.f
#   devel/qmcchem/save_for_qmcchem.irp.f
2023-05-03 11:13:42 +00:00
..
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
install
Added export_trexio routine
2023-03-09 10:50:44 +01:00
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
Estimate cost
2021-06-27 23:45:30 +02:00
README.rst
Added QMCChem module
2019-07-23 15:12:25 +02:00
save_for_qmcchem.irp.f
Merge branch 'master' into 'master'
2023-05-03 11:13:42 +00:00
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).