fi
- if [ `echo "a=${diff};a>0.0020"|bc -l` != "0" ]; then
+ if [ `echo "a=${diff};a>0.0070"|bc -l` != "0" ]; then
echo 'ERROR largest abs(1-numerical/analytical)' ${diff}
echo ' greater than 0.0070'
exit_error=1
fi
# Check if Energy value is as expected
-true2=`awk "BEGIN{print $absdiff >= $extremediff}"`
+true2=`awk "BEGIN{print $absdiff <= $cutoffdiff}"`
if [ $true2 -eq 1 ]; then
echo "OK: absdiff= $absdiff, ene= $myene"
exit 0