if [ "$1" == "prota_ENE_m" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-140.424" # - expected total energy
+ expectenergy="-139.9208" # - expected total energy
cutoffdiff="0.01" # energy cutoff variation - more then this rises warning
elif [ "$1" == "prota_MIN_CART" ]; then
extremediff="10.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-72.4538" # - expected total energy
+ expectenergy="-72.16054" # - expected total energy
cutoffdiff="0.1" # energy cutoff variation - more then this rises warning
sumsl_return=`grep SUMSL $file|awk '{print $4}'`
fi
elif [ "$1" == "1l2y_micro" ]; then
- refe="188.051"
+ refe="181.172"
stat=`awk '{if ( $1 != "#" ) {n++;a=a+$5;a2=a2+$5^2}}END{print a/n,sqrt((a2-a^2/n)/n)}' $file_stat`
array=(${stat// / })
echo 'average total energy ' ${array[0]}
elif [ "$1" == "1DKZcut-ene" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-805.1292" # - expected total energy
+ expectenergy="-2024.867" # - expected total energy
cutoffdiff="0.01" # energy cutoff variation - more then this rises warning
elif [ "$1" == "1DKZcut-micro" ]; then
fi
- if [ `echo "a=${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)' ${diff}
echo ' greater than 0.0070'
exit_error=1
myene=$grepene
absdiff=`awk "function abs(v) {return v < 0 ? -v : v}BEGIN{print abs($grepene+$expectenergy)}"`
-true1=`echo "$absdiff >= $extremediff"|bc`
+true1=`awk "BEGIN{print $absdiff >= $extremediff}"`
if [ $true1 -eq 1 ]; then
echo "CRITICAL: energy is loo large $absdiff, ene= $myene"
exit 2
fi
# Check if Energy value is as expected
-true2=`echo "$absdiff<=$cutoffdiff"|bc`
+true2=`awk "BEGIN{print $absdiff <= $cutoffdiff}"`
if [ $true2 -eq 1 ]; then
echo "OK: absdiff= $absdiff, ene= $myene"
exit 0