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="158.3680" # - expected total energy
+ expectenergy="158.7321" # - expected total energy
cutoffdiff="0.1" # energy cutoff variation - more then this rises warning
sumsl_return=`grep SUMSL $file|awk '{print $4}'`
elif [ "$1" == "1DKZcut-min" ]; then
extremediff="10.0" # extreme energy difference, comething went terribly wrong
- expectenergy="332.1213" # - expected total energy
+ expectenergy="323.6931" # - expected total energy
cutoffdiff="3.0" # energy cutoff variation - more then this rises warning
sumsl_return=`grep SUMSL $file|awk '{print $4}'`