elif [ "$1" == "1DKZcut-ene" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-798.3808" # - expected total energy
+ expectenergy="-805.1292" # - expected total energy
cutoffdiff="0.01" # energy cutoff variation - more then this rises warning
elif [ "$1" == "1DKZcut-micro" ]; then
fi
# Check if energy value is extremely different from expected
-blaene=`floating $grepene`
-myene=`echo $blaene |bc`
-diff=`echo $myene"+("$expectenergy")"|bc`
-absdiff=`echo $diff| sed 's/-//'`
+#blaene=`floating $grepene`
+#myene=`echo $blaene |bc`
+#diff=`echo $myene"+("$expectenergy")"|bc`
+#absdiff=`echo $diff| sed 's/-//'`
+absdiff=`awk "function abs(v) {return v < 0 ? -v : v}BEGIN{print $grepene+$expectenergy}"`
true1=`echo "$absdiff >= $extremediff"|bc`
if [ $true1 -eq 1 ]; then
elif [ "$1" == "1DKZcut-ene" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-805.1292" # - expected total energy
+ expectenergy="-443.2674" # - expected total energy
cutoffdiff="0.01" # energy cutoff variation - more then this rises warning
elif [ "$1" == "1DKZcut-micro" ]; then