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nexus: update condition

This commit is contained in:
Jaron Krogel 2019-10-25 09:01:52 -04:00
parent 30544fd5aa
commit 61a3736d8d
1 changed files with 2 additions and 2 deletions
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4
nexus/bin/qmca
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@ -1879,9 +1879,9 @@ class DatAnalyzer(QBase):
#end if
#end if
#end if
if ce is None and 'ElecElec' in data:
if ce is None:
ce = data.LocalEnergy
if 'MPC' in data:
if 'MPC' in data and 'ElecElec' in data:
ce += data.MPC - data.ElecElec
#end if
if 'KEcorr' in data: