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Multi-state modification for qmcpack

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This commit is contained in:
Anthony Scemama 2017-12-19 18:26:24 +01:00
parent d031148512
commit f838765834
2 changed files with 12 additions and 1 deletions
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8
plugins/QMC/README.rst
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@ -2,6 +2,14 @@
QmcChem Module QmcChem Module
============== ==============
For multi-state calculations, to extract state 2 use:
``
QP_STATE=2 qp_run save_for_qmcpack x.ezfio
``
(state 1 is the ground state).
Documentation Documentation
============= =============

5
plugins/QMC/qp_convert_qmcpack_to_ezfio.py
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@ -345,7 +345,10 @@ print "mo_num", mo_num
print "det_num", n_det print "det_num", n_det
print "" print ""
state = 0 if "QP_STATE" in os.environ:
state = int(os.environ["QP_STATE"])-1
else:
state = 0
psi_coef = psi_coef[state] psi_coef = psi_coef[state]
encode = 8*bit_kind encode = 8*bit_kind