fi
elif [ "$1" == "1l2y_micro" ]; then
- refe="181.172"
+ refe="190.0"
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]}
./matplotlib_plot.py $file_stat
echo "<DartMeasurementFile name=\"Energy $1\" type=\"image/png\">`pwd`/${file_stat}_ene.png</DartMeasurementFile>"
- if [ `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a>6.0"|bc -l` != "0" ]; then
- echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 6.0"
+ if [ `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a>10.0"|bc -l` != "0" ]; then
+ echo 'difference ' `echo "a=${array[0]}-${refe};if(0>a)a*=-1;a"|bc -l` "from reference ave etot ${refe} greater than 10.0"
exit 1
elif [ `echo "a=${array[1]};a>0.40"|bc -l` != "0" ]; then
echo 'standard deviation greater than 0.40'
elif [ "$1" == "1DKZcut-ene" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-2024.867" # - expected total energy
+ expectenergy="-798.6372" # - expected total energy
cutoffdiff="0.01" # energy cutoff variation - more then this rises warning
elif [ "$1" == "1DKZcut-micro" ]; then
elif [ "$1" == "1ei0_min" ]; then
extremediff="20.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-47.0619" # - expected total energy
+ expectenergy="-254.0128" # - expected total energy
cutoffdiff="10.0" # energy cutoff variation - more then this rises warning
refe="254.013"