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