ctest rev val newcorr

diff --git a/ctest/newcorr/prota_unres_energy_check_mult.sh b/ctest/newcorr/prota_unres_energy_check_mult.sh
index d7b5966..20f68ab 100755 (executable)
--- a/ctest/newcorr/prota_unres_energy_check_mult.sh
+++ b/ctest/newcorr/prota_unres_energy_check_mult.sh
@@ -17,11 +17,11 @@ fi
 
 if [ "$1" == "prota_ENE_m" ]; then
  extremediff="10000.0"                 # extreme energy difference, comething went terribly wrong
- expectenergy="-139.921"       # - 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="-70.003"                # - 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}'`
@@ -191,7 +191,7 @@ elif [ "$1" == "1ei0_min" ]; then
  expectenergy="-47.0619"               # - expected total energy
  cutoffdiff="10.0"                     # energy cutoff variation - more then this rises warning  
  
- refe="253.013"
+ 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
@@ -227,7 +227,7 @@ elif [ "$1" ==  "Ts866_checkgrad_full" ] ; 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=3809.565
+ ene_ref=3812.23
  hene_ref=1872.981
  
  echo "ETOT= " ${ene} " reference= " ${ene_ref}
@@ -245,7 +245,7 @@ elif [ "$1" ==  "Ts866_checkgrad_full" ] ; then
  
  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