test: modify the script to read energy from running_wcf_xx.log in exa…

…mple/bsse

examples/bsse/water/result.ref

@@ -1 +1,5 @@
--13.3178
+-13.31774791420906
+E_H2O: -466.1219344619547
+E_O: -427.6267373722137
+E_H1: -12.58872471938786
+E_H2: -12.58872445614408

examples/bsse/water/run.sh

@@ -23,14 +23,18 @@ mv OUT.ABACUS/running_scf.log OUT.ABACUS/running_scf_H2.log
 
 rm STRU
 
-E_H2O=`grep GE H2O_scf.output | tail -n 1 | awk '{printf $2}'`
-E_O=`grep GE O_scf.output | tail -n 1 | awk '{printf $2}'`
-E_H1=`grep GE H1_scf.output | tail -n 1 | awk '{printf $2}'`
-E_H2=`grep GE H2_scf.output | tail -n 1 | awk '{printf $2}'`
-result=$(awk 'BEGIN{print "'$E_H2O'" - "'$E_O'" - "'$E_H1'" - "'$E_H2'"}')
+E_H2O=$(grep FINAL_ETOT_IS OUT.ABACUS/running_scf_H2O.log | awk '{printf $2}')
+E_O=$(grep FINAL_ETOT_IS OUT.ABACUS/running_scf_O.log | awk '{printf $2}')
+E_H1=$(grep FINAL_ETOT_IS OUT.ABACUS/running_scf_H1.log | awk '{printf $2}')
+E_H2=$(grep FINAL_ETOT_IS OUT.ABACUS/running_scf_H2.log | awk '{printf $2}')
+result=$(echo "scale=12; ${E_H2O} - ${E_O} - ${E_H1} - ${E_H2}" | bc -l)
 echo $result > result.out
-result_ref=$(cat result.ref)
-difference=$(awk 'BEGIN{print "'$result'" - "'$result_ref'"}')
+echo "E_H2O: $E_H2O" >> result.out
+echo "E_O: $E_O" >> result.out
+echo "E_H1: $E_H1" >> result.out
+echo "E_H2: $E_H2" >> result.out
+result_ref=$(cat result.ref | head -1)
+difference=$(echo "scale=12; $result - $result_ref" | bc -l)
 difference=$(awk -v a=$difference 'BEGIN{if(a<0) print -1*a; else print a}')
 
 if [[ ! -f H2O_scf.output ]] ||