test: modify reference

Author: pxlxingliang

tests/integrate/207_NO_KP_OH/result.ref

@@ -1,5 +1,5 @@
 etotref -211.6639823992573
 etotperatomref -105.8319911996
-CompareH_Failed 0
-CompareS_Failed 0
+CompareH_pass 0
+CompareS_pass 0
 totaltimeref 1.0405

tests/integrate/207_NO_KP_OH2/result.ref

@@ -1,5 +1,5 @@
 etotref -204.4576701851543
 etotperatomref -102.2288350926
-CompareHR_Failed 0
-CompareSR_Failed 0
+CompareHR_pass 0
+CompareSR_pass 0
 totaltimeref 1.0391

tests/integrate/307_NO_GO_OH/result.ref

@@ -1,5 +1,5 @@
 etotref -204.5417148291529
 etotperatomref -102.2708574146
-CompareH_Failed 0
-CompareS_Failed 0
+CompareH_pass 0
+CompareS_pass 0
 totaltimeref 2.8028

tests/integrate/tools/CompareFile.py

@@ -2,12 +2,13 @@
 import os,sys
 
 usage = '''
-python CompareFile.py file1 file2 [accuracy]
+python CompareFile.py file1 file2 [accuracy] [-abs 0]
 
 accuracy    - the accuracy of two float value.
               default value is 8, which means
               pass when the difference of two 
               value is smaller than 1e-8.
+-abs        - if compare the absolute value, default is False              
 
 This script is used to compare whether two files are 
 same.
@@ -20,15 +21,23 @@
 '''
 
 def ReadParam():
-    if len(sys.argv) not in [3,4]:
+    if len(sys.argv) not in [3,4,5,6]:
         print(usage)
         sys.exit(1)
     file1 = sys.argv[1]
     file2 = sys.argv[2]
     accur = 8
-    if len(sys.argv) == 4: accur = int(sys.argv[3])
+    absolute = False
+    if len(sys.argv) == 4: 
+        accur = int(sys.argv[3])
+    elif len(sys.argv) == 5 and sys.argv[3] == '-abs':
+        absolute = bool(sys.argv[4])
+    elif len(sys.argv) == 6:
+        accur = int(sys.argv[3])
+        absolute = bool(sys.argv[5])
+
     epsilon = 0.1**accur
-    return file1,file2,epsilon
+    return file1,file2,epsilon,absolute
 
 def ReadFile(file1,lines):
     if os.path.isfile(file1):
@@ -69,7 +78,7 @@ def ExitError(iline,line1,line2,jnumber=-1):
 
 
 if __name__ == "__main__":
-    file1,file2,epsilon = ReadParam()
+    file1,file2,epsilon,absolute = ReadParam()
     lines1 = []
     lines2 = []
     ReadFile(file1,lines1)
@@ -86,8 +95,19 @@ def ExitError(iline,line1,line2,jnumber=-1):
                 x1 = IsComplex(sline1[j])
                 x2 = IsComplex(sline2[j])
                 if x1 and x2:
-                    if abs(x1[0] - x2[0]) > epsilon: ExitError(i,sline1[j],sline2[j],j)
-                    if abs(x1[1] - x2[1]) > epsilon: ExitError(i,sline1[j],sline2[j],j)
+                    if absolute:
+                        if abs((x1[0]**2+x1[1]**2)**0.5 - (x2[0]**2+x2[1]**2)**0.5) > epsilon: 
+                            ExitError(i,sline1[j],sline2[j],j)
+                    else:
+                        if abs(x1[0] - x2[0]) > epsilon: 
+                            ExitError(i,sline1[j],sline2[j],j)
+                        if abs(x1[1] - x2[1]) > epsilon: 
+                            ExitError(i,sline1[j],sline2[j],j)
                 elif IsFloat(sline1[j]) and IsFloat(sline2[j]):
-                    if abs(float(sline1[j]) - float(sline2[j])) > epsilon: ExitError(i,sline1[j],sline2[j],j)
+                    if absolute:
+                        if abs(abs(float(sline1[j])) - abs(float(sline2[j]))) > epsilon: 
+                            ExitError(i,sline1[j],sline2[j],j)
+                    else:
+                        if abs(float(sline1[j]) - float(sline2[j])) > epsilon: 
+                            ExitError(i,sline1[j],sline2[j],j)
                 elif sline1[j] != sline2[j]: ExitError(i,sline1[j],sline2[j],j)

tests/integrate/tools/catch_properties.sh

@@ -201,7 +201,7 @@ if ! test -z "$has_lowf"  && [ $has_lowf -eq 1 ]; then
 		wfc_ref=LOWF_K_2_mod.dat.ref
 	fi
 
-	python3 ../tools/CompareFile.py $wfc_cal $wfc_ref 8
+	python3 ../tools/CompareFile.py $wfc_cal $wfc_ref 8 -abs 1
 	echo "Compare_wfc_lcao_pass $?" >>$1
 fi