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lines changed Original file line number Diff line number Diff line change @@ -2,7 +2,7 @@ etotref -6335.8830315768318542
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etotperatomref -3167.9415157884
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totalforceref 0.000000
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totalstressref 14362.951992
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- Compare_mulliken_pass 1
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+ Compare_mulliken_pass 0
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pointgroupref O_h
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spacegroupref O_h
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nksibzref 2
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- etotref -6438.744125919878
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- etotperatomref -3219.3720629599
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+ etotref -6270.25051288218
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+ etotperatomref -3135.1252564411
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pointgroupref O_h
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spacegroupref O_h
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- nksibzref 4
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- totaltimeref 10.25
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+ nksibzref 2
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+ totaltimeref 1.92
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- 1: assure the absolute difference of two float value is smaller than accuracy
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- Default is 1
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- This script is used to compare whether two files are
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- same.
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+ This script is used to compare whether two files are the same.
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If compared two strings are different OR the difference
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- of two float value is larger than accuracy, then the
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- comparing is failed .
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+ of two float value is larger than the accuracy threshold , then the
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+ comparing fails .
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When the script is finished, then a followed bash command
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- :$? can be used to check if the comparing is passed , where
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+ :$? can be used to check if the comparing passes , where
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0 means passed and 1 means not passed.
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'''
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