if [ "$1" == "prota_ENE_m" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
- expectenergy="146.0091" # - expected total energy
+ expectenergy="-140.424" # - 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="158.7321" # - expected total energy
+ expectenergy="-72.4538" # - 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_MIN_INT" ]; then
extremediff="10.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-47.58411" # expected total energy
+ expectenergy="-132.6354" # 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_MIN_REGULAR_INT" ]; then
extremediff="10.0" # extreme energy difference, comething went terribly wrong
- expectenergy="9.4385" # expected total energy
+ expectenergy="-29.0" # expected total energy
#
-# something wrong with REGULAR and sometimes gives code 8 and different energy
+# something wrong with REGUL18178586AR and sometimes gives code 8 and different energy
# for now 8 is only warning and cutoffdiff is large
#
- cutoffdiff="6.0" # energy cutoff variation - more then this rises warning
+ cutoffdiff="10.0" # energy cutoff variation - more then this rises warning
sumsl_return=`grep "SUMSL return code:" $file|awk '{print $4}'`
echo 'SUMSL return code' $sumsl_return
fi
elif [ "$1" == "1l2y_micro" ]; then
- refe="79.9"
+ refe="188.051"
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-min" ]; then
extremediff="10.0" # extreme energy difference, comething went terribly wrong
- expectenergy="323.6931" # - expected total energy
- cutoffdiff="8.0" # energy cutoff variation - more then this rises warning
+ expectenergy="-154.36" # - expected total energy
+ cutoffdiff="10.0" # energy cutoff variation - more then this rises warning
sumsl_return=`grep SUMSL $file|awk '{print $4}'`
echo 'SUMSL return code' $sumsl_return
elif [ "$1" == "1DKZcut-ene" ]; then
extremediff="10000.0" # extreme energy difference, comething went terribly wrong
- expectenergy="-443.2674" # - expected total energy
+ expectenergy="-805.1292" # - 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="148.5862" # - expected total energy
+ expectenergy="-47.0619" # - expected total energy
cutoffdiff="10.0" # energy cutoff variation - more then this rises warning
- refe="127.044"
+ refe="254.013"
startene=`grep ETOT $file|head -1| awk '{print $2*1.0}'`
echo "initial energy=${startene} reference=${refe}"
if [ `echo "a=${startene}-(${refe});if(0>a)a*=-1;a>0.01"|bc -l` != "0" ]; then
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=3124.502
+ ene_ref=3812.23
hene_ref=1872.981
echo "ETOT= " ${ene} " reference= " ${ene_ref}
if [ `echo "a=${diff};a>0.0020"|bc -l` != "0" ]; then
echo 'ERROR largest abs(1-numerical/analytical)' ${diff}
- echo ' greater than 0.0020'
+ echo ' greater than 0.0070'
exit_error=1
fi
fi
# Check if energy value is extremely different from expected
-blaene=`floating $grepene`
-myene=`echo $blaene |bc`
-diff=`echo $myene"+("$expectenergy")"|bc`
-absdiff=`echo $diff| sed 's/-//'`
+#blaene=`floating $grepene`
+#myene=`echo $blaene |bc`
+#diff=`echo $myene"+("$expectenergy")"|bc`
+#absdiff=`echo $diff| sed 's/-//'`
+myene=$grepene
+absdiff=`awk "function abs(v) {return v < 0 ? -v : v}BEGIN{print abs($grepene+$expectenergy)}"`
true1=`echo "$absdiff >= $extremediff"|bc`
if [ $true1 -eq 1 ]; then