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qmcpack/utils
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Mark Dewing 5d61deb33b Add error bars to VMC SHO total energy 
The errors are different with mixed vs. full precision.  The errors are numerical,
not statistical, but the checking script will still work.

Since the error check was added in the values, this commit reverts the changes in
check_scalars.py to add a small epsilon in the case the error is exactly zero.
The commits are 3af48cad1d
and (partially) d0386ffd6e
 		2018-05-11 10:42:27 -05:00
..
ConfigureScripts.pl Remove obsolete RCS file footers and associated RCS keywords 2017-03-27 13:37:01 -04:00
DMCEnergy.py Adding statistics and plotting utilities. 2008-08-26 20:12:58 +00:00
Energy.py Update Energy.py tool. 2009-11-06 20:26:33 +00:00
FWforces.py Adding utility for forward-walking forces. 2009-01-25 05:18:38 +00:00
Forces.py Adding utility for forward-walking forces. 2009-01-25 05:18:38 +00:00
OptProgress.pl Remove obsolete RCS file footers and associated RCS keywords 2017-03-27 13:37:01 -04:00
PlotBsplConv.pl Remove obsolete RCS file footers and associated RCS keywords 2017-03-27 13:37:01 -04:00
PlotDMC.pl Remove obsolete RCS file footers and associated RCS keywords 2017-03-27 13:37:01 -04:00
PlotDMC.py Properly number DMC steps in PlotDMC. 2009-08-12 13:11:19 +00:00
PlotTstepConv.pl Remove obsolete RCS file footers and associated RCS keywords 2017-03-27 13:37:01 -04:00
PlotTwistConv.pl Remove obsolete RCS file footers and associated RCS keywords 2017-03-27 13:37:01 -04:00
PlotTwists.pl Remove obsolete RCS file footers and associated RCS keywords 2017-03-27 13:37:01 -04:00
TwistAvg.pl Remove obsolete RCS file footers and associated RCS keywords 2017-03-27 13:37:01 -04:00
bgrunjobhelper.sh A minor change in the helper script of BG. 2016-11-30 20:28:43 +00:00
check_input.py Working on input checker. 2010-02-20 02:12:29 +00:00
check_qmcsystem.py Working on input checker. 2010-02-20 02:12:29 +00:00
check_scalars.py Add error bars to VMC SHO total energy 2018-05-11 10:42:27 -05:00
clean_and_link_h5.sh protect the clean_and_link_h5.sh script. 2016-08-24 22:04:27 +00:00
cuspcorrection.py Script to add cuspCorrection to MO wavefunctions. 2013-07-12 20:11:24 +00:00
energy.pl Remove obsolete RCS file footers and associated RCS keywords 2017-03-27 13:37:01 -04:00
generate.py Adding handy input file generator. 2008-08-27 22:41:05 +00:00
getBestSupercell.pl Remove obsolete RCS file footers and associated RCS keywords 2017-03-27 13:37:01 -04:00
plot_fsatom.py Adding plotting of -Z/r term. 2010-05-26 23:13:46 +00:00
setup-qmc-conf.pl Fixes to setup-qmc.pl, addition of some all electron functionality and ibrav=4 2012-07-12 17:39:04 +00:00
setup-qmc.pl Remove obsolete RCS file footers and associated RCS keywords 2017-03-27 13:37:01 -04:00
single_stat.perl Add a perl script to calculate the energy for quick analysis. 2011-02-06 00:07:05 +00:00
test_import.py Add check for python modules for estimator tests. 2017-06-01 08:36:34 -05:00