file_stat=$1_GB.stat
fi
-if [ "$1" == "prota_ENE" ]; then
+if [ "$1" == "prota_ENE_m" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
expectenergy="145.1742" # - 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="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}'`
elif [ "$1" == "1DKZcut-ene" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-452.4430" # - 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
diff=`gawk -f checkgrad.awk $file |grep 'Largest abs(1-numerical/analytical)='|awk '{printf "%15.10f",$3}'`
gawk -f checkgrad.awk $file
- if [ `echo "a=${diff};a>0.0003"|bc -l` != "0" ]; then
+ if [ `echo "a=${diff};a>0.0005"|bc -l` != "0" ]; then
echo 'ERROR largest abs(1-numerical/analytical)' ${diff}
- echo ' greater than 0.0003'
+ echo ' greater than 0.0005'
exit 1
else
exit 0
ene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`
hene=`grep H_CONS $file|head -1| awk '{print $2*1.0}'`
- ene_ref=3132.980
- hene_ref=1878.060
+ ene_ref=3124.347
+ hene_ref=1872.981
echo "ETOT= " ${ene} " reference= " ${ene_ref}
if [ `echo "a=${ene}-(${ene_ref});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then