if [ `echo "a=${diff};a>0.0003"|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
+ ene_ref=3129.43
hene_ref=1878.060
echo "ETOT= " ${ene} " reference= " ${ene_ref}