update integrate tests

Author: mohanchen

tests/integrate/212_NO_KP_get_wf/jd

@@ -1,2 +1,2 @@
-Obtain the electronci wave functions via the 'calculation get_wf' commond, 
-for lcao multi-k algorithm
+Obtain the electronic wave functions via the 'calculation get_wf' 
+opiton in 'INPUT' file, for LCAO multi k-point algorithm

tests/integrate/212_NO_KP_get_wf/result.ref

@@ -1,9 +1,13 @@
-BAND1_k_1_s_1_ENV.cube 1.06417
-BAND1_k_2_s_1_ENV.cube 1.06414
-BAND2_k_1_s_1_ENV.cube 1.07188
-BAND2_k_2_s_1_ENV.cube 1.07169
-BAND3_k_1_s_1_ENV.cube 1.0689
-BAND3_k_2_s_1_ENV.cube 1.06886
-BAND4_k_1_s_1_ENV.cube 1.06869
-BAND4_k_2_s_1_ENV.cube 1.06864
-totaltimeref 0.19544
+wf1s1k1.cube -11.65179721
+wf1s1k2.cube -3.691662805
+wf1s1k3.cube -3.691662805
+wf1s2k1.cube -11.65179721
+wf1s2k2.cube -3.691662805
+wf1s2k3.cube -3.691662805
+wf2s1k1.cube 0.1128845215
+wf2s1k2.cube 0.06528930664
+wf2s1k3.cube 0.06528930664
+wf2s2k1.cube 0.1128845215
+wf2s2k2.cube 0.06528930664
+wf2s2k3.cube 0.06528930664
+totaltimeref 0.46

tests/integrate/312_NO_GO_get_wf/jd

@@ -1 +1,2 @@
-Obtain the electronci wave functions via the 'calculation get_wf' commond, for lcao gamma_only
+Obtain the electronic wave functions via the 'calculation get_wf' 
+opiton in 'INPUT' file, for LCAO gamma_only

tests/integrate/312_NO_GO_get_wf/result.ref

@@ -1,9 +1,9 @@
-wf1s1.cube 1.063865347
-wf1s2.cube 1.063865347
-wf2s1.cube 1.067613307
-wf2s2.cube 1.067613308
-wf3s1.cube 1.067439633
-wf3s2.cube 1.067439633
-wf4s1.cube 1.064460607
-wf4s2.cube 1.064460607
-totaltimeref 0.37
+wf1s1.cube -11.64684896
+wf1s2.cube -11.64684895
+wf2s1.cube 0.1128951336
+wf2s2.cube 0.1128951337
+wf3s1.cube 18.89834207
+wf3s2.cube 18.89834207
+wf4s1.cube 0.1187879246
+wf4s2.cube 0.1187879246
+totaltimeref 0.36

tests/integrate/312_NO_GO_wfc_get_pchg/jd

@@ -1 +1,2 @@
-get_pchg calculation for lcao gamma_only
+Obtain the charge density for selected states via the 'calculation get_pchg' 
+opiton in 'INPUT' file, for LCAO gamma_only algorithm

tests/integrate/312_NO_GO_wfc_get_pchg/result.ref

@@ -1,5 +1,5 @@
-BAND1_GAMMA_SPIN1_CHG.cube 2.06078
-BAND2_GAMMA_SPIN1_CHG.cube 2.07625
-BAND3_GAMMA_SPIN1_CHG.cube 2.07027
-BAND4_GAMMA_SPIN1_CHG.cube 2.06983
-totaltimeref 0.16856
+BAND1_GAMMA_SPIN1_CHG.cube 2.060784687
+BAND2_GAMMA_SPIN1_CHG.cube 2.076249844
+BAND3_GAMMA_SPIN1_CHG.cube 2.070272135
+BAND4_GAMMA_SPIN1_CHG.cube 2.06983289
+totaltimeref 0.17

tests/integrate/Autotest.sh

@@ -13,6 +13,7 @@ stress_threshold=0.001
 ca=8
 # specify the test cases file
 cases_file=CASES_CPU.txt
+#cases_file=CASES_mylist.txt
 # regex of case name
 case='^[^#].*_.*$'
 # enable AddressSanitizer
@@ -176,7 +177,7 @@ check_out(){
     if [ $ifail -eq 1 ]; then
         let failed++
         failed_case_list+=$dir'\n'
-        calculation=`grep calculation INPUT | awk '{print $2}' | sed s/[[:space:]]//g`
+        calculation=`grep calculation INPUT | grep -v '^#' | awk '{print $2}' | sed s/[[:space:]]//g`
         running_path=`echo "OUT.autotest/running_$calculation"".log"`
         cat $running_path
         case_status+=$dir' 0\n'

tests/integrate/CASES_mylist.txt

@@ -0,0 +1 @@
+312_NO_GO_wfc_get_pchg

tests/integrate/general_info

@@ -1,3 +1,3 @@
-EXEC  /xxx/abacus
+EXEC /home/mohan/qianrui/abacus-mc/build/abacus 
 CHECKACCURACY 2 
 NUMBEROFPROCESS 4

tests/integrate/tools/catch_properties.sh

@@ -519,21 +519,9 @@ fi
 #--------------------------------------------
 if [ $calculation == "get_pchg" ]; then
 	nfile=0
-	# chgfiles=`ls OUT.autotest/ | grep -E '_CHG$'`
-	# if test -z "$chgfiles"; then
-	# 	echo "Can't find BAND_CHG files"
-	# 	exit 1
-	# else
-	# 	for chg in $chgfiles;
-	# 	do
-	# 		total_chg=`../tools/sum_BAND_CHG_H2 OUT.autotest/$chg`
-	# 		nfile=$(($nfile+1))
-	# 		echo "nelec$nfile $total_chg" >>$1
-	# 	done
-	# fi
 	cubefiles=`ls OUT.autotest/ | grep -E '.cube$'`
 	if test -z "$cubefiles"; then
-		echo "Can't find BAND_CHG files"
+		echo "Can't find cube files"
 		exit 1
 	else
 		for cube in $cubefiles;