Update CI test QMCkl

filippi-claudia · Oct 23, 2024 · b061231 · b061231
1 parent f1ab04d
commit b061231
Showing 1 changed file with 2 additions and 2 deletions.
diff --git a/tests/CI_test/VMC-TREXIO-QMCKL-C2H6O-optorb/VMC_TREXIO_QMCKL_C2H6O_ethanol_optimization.sh b/tests/CI_test/VMC-TREXIO-QMCKL-C2H6O-optorb/VMC_TREXIO_QMCKL_C2H6O_ethanol_optimization.sh
@@ -6,7 +6,7 @@ output="vmc_ethanol_opt"
 N=2
 mpirun -np $N ../../../bin/vmc.mov1 -i $input -o ${output}_core_${N}.out -e error
 
-ReferenceEnergy=-30.3734351
-ReferenceError=0.0203963
+ReferenceEnergy=-30.5921225
+ReferenceError=0.0152373
 echo "Comparing energy with reference Core=$N           (total E = $ReferenceEnergy +-  $ReferenceError ) "
 ../../../tools/compare_value.py ${output}_core_${N}.out  "total E" $ReferenceEnergy     $ReferenceError