Merge pull request #1098 from pxlxingliang/sumfile

dyzheng · web-flow · commit af51b1bdf3ef · 2022-07-21T19:26:24.000+08:00
test:verify wfc_lcao by comparing file and modulo value for k
diff --git a/tests/integrate/207_NO_KP_OH/result.ref b/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
diff --git a/tests/integrate/207_NO_KP_OH2/result.ref b/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
diff --git a/tests/integrate/212_NO_wfc_out/KPT b/tests/integrate/212_NO_wfc_out/KPT
@@ -1,4 +1,4 @@
 K_POINTS
 0
 Gamma
-2 1 1 0 0 0
+2 2 2 0 0 0
diff --git a/tests/integrate/212_NO_wfc_out/LOWF_K_2_mod.dat.ref b/tests/integrate/212_NO_wfc_out/LOWF_K_2_mod.dat.ref
@@ -0,0 +1,24 @@
+2 (index of k points)
+0.5 0 0
+4 (number of bands)
+10 (number of orbitals)
+1 (band)
+-7.5019410222871296678448516e-01 (Ry)
+2.5000000000000000000000000e-01 (Occupations)
+5.3765723167e-01 3.8218176862e-02 1.5221731132e-02 4.0071877227e-16 9.1653589143e-17 
+5.3765723167e-01 3.8218176862e-02 1.5221731132e-02 6.2032947727e-16 4.0233285419e-17 
+2 (band)
+3.1880245594710293621787400e-01 (Ry)
+0.0000000000000000000000000e+00 (Occupations)
+1.8548293704e+00 5.9387380766e-01 5.0998991364e-02 1.7187830481e-15 5.1902010686e-16 
+1.8548293704e+00 5.9387380766e-01 5.0998991364e-02 3.7651833899e-15 8.1413767428e-16 
+3 (band)
+7.4890773197456428356133529e-01 (Ry)
+0.0000000000000000000000000e+00 (Occupations)
+3.4729531330e-02 5.6388252723e-01 2.3515138908e-02 5.4509816534e-16 7.9696558059e-17 
+3.4729531330e-02 5.6388252723e-01 2.3515138908e-02 2.4597855919e-16 1.1567658709e-16 
+4 (band)
+1.7025309672711679276346786e+00 (Ry)
+0.0000000000000000000000000e+00 (Occupations)
+1.1656174186e+00 8.3132172115e-01 6.6899599890e-01 7.3043375611e-17 4.4735139001e-16 
+1.1656174186e+00 8.3132172115e-01 6.6899599890e-01 7.7616858939e-15 1.3160271902e-15 
diff --git a/tests/integrate/212_NO_wfc_out/result.ref b/tests/integrate/212_NO_wfc_out/result.ref
@@ -1,5 +1,4 @@
-etotref -31.71589792622972
-etotperatomref -15.8579489631
-LOWF_K_1.dat 42.073783
-LOWF_K_2.dat 43.775080
-totaltimeref 0.46365
+etotref -31.68509356388398
+etotperatomref -15.8425467819
+Compare_wfc_lcao_pass 0
+totaltimeref 1.0112
diff --git a/tests/integrate/213_NO_mulliken/mulliken.txt.ref b/tests/integrate/213_NO_mulliken/mulliken.txt.ref
@@ -0,0 +1,35 @@
+
+ CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM
+2 (Total charge all spin 1)
+2 (Total charge of the system)
+  Decomposed Mulliken populations
+0                        H                       Up spin                     Down spin                           Sum                          Diff
+                     multiple
+s                       0                      0.49901137                    0.49901137                    0.99802274                           0
+  sum over m                                  0.49901137                    0.49901137                         0.99802274                        0
+s                       1                   -0.0025930551                 -0.0025930551                 -0.0051861102                           0
+  sum over m                               -0.0025930551                 -0.0025930551                      -0.0051861102                        0
+  sum over m+mul                           0.49641831                    0.49641831                       0.99283663                            0
+px                      0                    0.0035816856                  0.0035816856                  0.0071633711                           0
+py                      0                  -3.1505647e-33                -3.1505647e-33                -6.3011294e-33                           0
+pz                      0                   8.3736011e-34                 8.3736011e-34                 1.6747202e-33                           0
+  sum over m                                0.0035816856                  0.0035816856                       0.0071633711                        0
+  sum over m+mul                         0.0035816856                  0.0035816856                     0.0071633711                            0
+Total Charge on atom  H                   1
+
+
+1                        H                       Up spin                     Down spin                           Sum                          Diff
+                     multiple
+s                       0                      0.49901137                    0.49901137                    0.99802274                           0
+  sum over m                                  0.49901137                    0.49901137                         0.99802274                        0
+s                       1                   -0.0025930551                 -0.0025930551                 -0.0051861102                           0
+  sum over m                               -0.0025930551                 -0.0025930551                      -0.0051861102                        0
+  sum over m+mul                           0.49641831                    0.49641831                       0.99283663                            0
+px                      0                    0.0035816856                  0.0035816856                  0.0071633711                           0
+py                      0                   8.0511962e-32                 8.0511962e-32                 1.6102392e-31                           0
+pz                      0                    2.395866e-33                  2.395866e-33                 4.7917321e-33                           0
+  sum over m                                0.0035816856                  0.0035816856                       0.0071633711                        0
+  sum over m+mul                         0.0035816856                  0.0035816856                     0.0071633711                            0
+Total Charge on atom  H                   1
+
+
diff --git a/tests/integrate/213_NO_mulliken/result.ref b/tests/integrate/213_NO_mulliken/result.ref
@@ -1,4 +1,4 @@
 etotref -31.71589792622974
 etotperatomref -15.8579489631
-mulliken.txt 21.054322
+Compare_mulliken_pass 0
 totaltimeref 0.43223
diff --git a/tests/integrate/307_NO_GO_OH/result.ref b/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
diff --git a/tests/integrate/312_NO_GO_wfc_out/LOWF_GAMMA_S1.dat.ref b/tests/integrate/312_NO_GO_wfc_out/LOWF_GAMMA_S1.dat.ref
@@ -0,0 +1,22 @@
+4 (number of bands)
+10 (number of orbitals)
+1 (band)
+-7.55263470e-01 (Ry)
+2.00000000e+00 (Occupations)
+-5.37425417e-01 -3.74795101e-02 -1.54538203e-02 -2.37688521e-16 3.54115684e-17 
+-5.37425417e-01 -3.74795101e-02 1.54538203e-02 1.54279406e-16 1.44917747e-16 
+2 (band)
+3.09899194e-01 (Ry)
+0.00000000e+00 (Occupations)
+1.86256765e+00 -5.97302346e-01 5.96725551e-02 -6.23564801e-16 -5.34419146e-16 
+-1.86256765e+00 5.97302346e-01 5.96725551e-02 -2.37046630e-15 4.71793482e-16 
+3 (band)
+7.10737313e-01 (Ry)
+0.00000000e+00 (Occupations)
+-3.70863868e-02 -5.60684875e-01 -2.11552829e-02 -6.35425051e-16 7.85812296e-17 
+-3.70863868e-02 -5.60684875e-01 2.11552829e-02 -1.57505004e-16 2.12723506e-17 
+4 (band)
+1.64212616e+00 (Ry)
+0.00000000e+00 (Occupations)
+1.12646038e+00 -7.97443862e-01 6.74466345e-01 -4.65132017e-15 -3.58731090e-16 
+-1.12646038e+00 7.97443862e-01 6.74466345e-01 -4.81336266e-15 5.65467342e-16 
diff --git a/tests/integrate/312_NO_GO_wfc_out/result.ref b/tests/integrate/312_NO_GO_wfc_out/result.ref
@@ -1,4 +1,4 @@
-etotref -31.72917767963950
+etotref -31.72917767963902
 etotperatomref -15.8645888398
-LOWF_GAMMA_S1.dat 42.072421
-totaltimeref 0.47445
+Compare_wfc_lcao_pass 0
+totaltimeref 2.8421
diff --git a/tests/integrate/313_NO_GO_mulliken/mulliken.txt.ref b/tests/integrate/313_NO_GO_mulliken/mulliken.txt.ref
@@ -0,0 +1,35 @@
+
+ CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM
+2 (Total charge all spin 1)
+2 (Total charge of the system)
+  Decomposed Mulliken populations
+0                        H                       Up spin                     Down spin                           Sum                          Diff
+                     multiple
+s                       0                      0.49903734                    0.49903734                    0.99807467                           0
+  sum over m                                  0.49903734                    0.49903734                         0.99807467                        0
+s                       1                   -0.0026308278                 -0.0026308278                 -0.0052616555                           0
+  sum over m                               -0.0026308278                 -0.0026308278                      -0.0052616555                        0
+  sum over m+mul                           0.49640651                    0.49640651                       0.99281302                            0
+px                      0                    0.0035934921                  0.0035934921                  0.0071869843                           0
+py                      0                   1.1527291e-31                 1.1527291e-31                 2.3054583e-31                           0
+pz                      0                  -1.3532821e-49                -1.3532821e-49                -2.7065643e-49                           0
+  sum over m                                0.0035934921                  0.0035934921                       0.0071869843                        0
+  sum over m+mul                         0.0035934921                  0.0035934921                     0.0071869843                            0
+Total Charge on atom  H                   1
+
+
+1                        H                       Up spin                     Down spin                           Sum                          Diff
+                     multiple
+s                       0                      0.49903734                    0.49903734                    0.99807467                           0
+  sum over m                                  0.49903734                    0.49903734                         0.99807467                        0
+s                       1                   -0.0026308278                 -0.0026308278                 -0.0052616555                           0
+  sum over m                               -0.0026308278                 -0.0026308278                      -0.0052616555                        0
+  sum over m+mul                           0.49640651                    0.49640651                       0.99281302                            0
+px                      0                    0.0035934921                  0.0035934921                  0.0071869843                           0
+py                      0                   5.6838624e-32                 5.6838624e-32                 1.1367725e-31                           0
+pz                      0                   1.1656386e-33                 1.1656386e-33                 2.3312772e-33                           0
+  sum over m                                0.0035934921                  0.0035934921                       0.0071869843                        0
+  sum over m+mul                         0.0035934921                  0.0035934921                     0.0071869843                            0
+Total Charge on atom  H                   1
+
+
diff --git a/tests/integrate/313_NO_GO_mulliken/result.ref b/tests/integrate/313_NO_GO_mulliken/result.ref
@@ -1,4 +1,4 @@
-etotref -31.72917767963873
+etotref -31.72917767963869
 etotperatomref -15.8645888398
-mulliken.txt 21.055438
-totaltimeref 0.46631
+Compare_mulliken_pass 0
+totaltimeref 1.8365
diff --git a/tests/integrate/314_NO_GO_dm_out/result.ref b/tests/integrate/314_NO_GO_dm_out/result.ref
@@ -1,4 +1,4 @@
-etotref -31.72917767963926
+etotref -31.72917767963902
 etotperatomref -15.8645888398
-SPIN1_DM 35.835365
-totaltimeref 0.46677
+SPIN1_DM 2.788330
+totaltimeref 2.7990
diff --git a/tests/integrate/tools/CompareFile.py b/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)
diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh
@@ -124,17 +124,17 @@ if ! test -z "$has_hs"  && [  $has_hs -eq 1 ]; then
 	fi
 
 	python3 ../tools/CompareFile.py $href $hcal 8
-    echo "CompareH_Failed $?" >>$1
+    echo "CompareH_pass $?" >>$1
     python3 ../tools/CompareFile.py $sref $scal 8
-    echo "CompareS_Failed $?" >>$1
+    echo "CompareS_pass $?" >>$1
 fi
 
 #echo $has_hs2
 if ! test -z "$has_hs2"  && [  $has_hs2 -eq 1 ]; then
     python3 ../tools/CompareFile.py data-HR-sparse_SPIN0.csr.ref OUT.autotest/data-HR-sparse_SPIN0.csr 8
-    echo "CompareHR_Failed $?" >>$1
+    echo "CompareHR_pass $?" >>$1
     python3 ../tools/CompareFile.py data-SR-sparse_SPIN0.csr.ref OUT.autotest/data-SR-sparse_SPIN0.csr 8
-    echo "CompareSR_Failed $?" >>$1
+    echo "CompareSR_pass $?" >>$1
 fi
 
 # echo "$has_wfc_r" ## test out_wfc_r > 0
@@ -182,31 +182,27 @@ fi
 # echo "$has_lowf" ## test out_wfc_lcao > 0
 if ! test -z "$has_lowf"  && [ $has_lowf -eq 1 ]; then
 	if ! test -z "$gamma_only"  && [ $gamma_only -eq 1 ]; then
-		lowfiles=`ls OUT.autotest/ | grep LOWF_GAMMA`
+		wfc_cal=OUT.autotest/LOWF_GAMMA_S1.dat
+		wfc_ref=LOWF_GAMMA_S1.dat.ref	
 	else
-		lowfiles=`ls OUT.autotest/ | grep LOWF_K`
-	fi
-	if test -z "$lowfiles"; then
-		echo "Can't find LOWF files"
-		exit 1
-	else
-		for lowf in $lowfiles;
-		do
-			if ! test -f OUT.autotest/$lowf; then
-				echo "Irregular LOWF file found"
-				exit 1
-			else
-				sed -i "1,$ s/[a-d]//g" OUT.autotest/$lowf
-				sed -i "1,$ s/[f-z]//g" OUT.autotest/$lowf
-				sed -i "1,$ s/[A-D]//g" OUT.autotest/$lowf
-				sed -i "1,$ s/[F-Z]//g" OUT.autotest/$lowf
-				sed -i "1,$ s/)//g" OUT.autotest/$lowf
-				sed -i "1,$ s/(//g" OUT.autotest/$lowf
-				total_lowf=`sum_file OUT.autotest/$lowf`
-				echo "$lowf $total_lowf" >>$1
-			fi
-		done
+		awk 'BEGIN {flag=999}
+    	{
+        	if($2 == "(band)") {flag=2;print $0}
+        	else if(flag>0) {flag-=1;print $0}
+        	else if(flag==0) 
+        	{
+            	for(i=1;i<=NF/2;i++)
+            	{printf "%.10e ",sqrt( $(2*i)*$(2*i)+$(2*i-1)*$(2*i-1) )};
+            	printf "\n"
+        	}	
+        	else {print $0}
+    	}' OUT.autotest/LOWF_K_2.dat > OUT.autotest/LOWF_K_2_mod.dat
+		wfc_cal=OUT.autotest/LOWF_K_2_mod.dat
+		wfc_ref=LOWF_K_2_mod.dat.ref
 	fi
+
+	python3 ../tools/CompareFile.py $wfc_cal $wfc_ref 8 -abs 1
+	echo "Compare_wfc_lcao_pass $?" >>$1
 fi
 
 if ! test -z "$out_dm"  && [ $out_dm -eq 1 ]; then
@@ -221,43 +217,24 @@ if ! test -z "$out_dm"  && [ $out_dm -eq 1 ]; then
                               echo "Irregular DM file found"
                               exit 1
                       else
-                              sed -i "1,$ s/[a-d]//g" OUT.autotest/$dm
-                              sed -i "1,$ s/[f-z]//g" OUT.autotest/$dm
-                              sed -i "1,$ s/[A-D]//g" OUT.autotest/$dm
-                              sed -i "1,$ s/[F-Z]//g" OUT.autotest/$dm
-                              sed -i "1,$ s/)//g" OUT.autotest/$dm
-                              sed -i "1,$ s/(//g" OUT.autotest/$dm
-                              total_dm=`sum_file OUT.autotest/$dm`
-                              echo "$dm $total_dm" >>$1
+                            total_dm=$(awk 'BEGIN {sum=0.0;startline=999}
+							{
+								if(NR==7){startline=$1+14;}
+								else if(NR>=startline) 
+								{
+									for(i=1;i<=NF;i++){sum+=sqrt($i*$i)}
+								}
+							}
+							END {printf"%.6f",sum}' OUT.autotest/$dm)
+                            echo "$dm $total_dm" >>$1
                       fi
               done
       fi
 fi
 
 if ! test -z "$out_mul"  && [ $out_mul -eq 1 ]; then
-      mulfile=`ls OUT.autotest/ | grep mulliken`
-      if test -z "$mulfile"; then
-              echo "Can't find Mulliken files"
-              exit 1
-      else
-              for mul in $mulfile;
-              do
-                      if ! test -f OUT.autotest/$mul; then
-                              echo "Irregular Mulliken file found"
-                              exit 1
-                      else
-                              sed -i "1,$ s/[a-d]//g" OUT.autotest/$mul
-                              sed -i "1,$ s/[f-z]//g" OUT.autotest/$mul
-                              sed -i "1,$ s/[A-D]//g" OUT.autotest/$mul
-                              sed -i "1,$ s/[F-Z]//g" OUT.autotest/$mul
-                              sed -i "1,$ s/+//g" OUT.autotest/$mul
-                              sed -i "1,$ s/)//g" OUT.autotest/$mul
-                              sed -i "1,$ s/(//g" OUT.autotest/$mul
-                              total_mul=`sum_file OUT.autotest/$mul`
-                              echo "$mul $total_mul" >>$1
-			fi
-		done
-	fi
+    python3 ../tools/CompareFile.py mulliken.txt.ref OUT.autotest/mulliken.txt 8
+	echo "Compare_mulliken_pass $?" >>$1
 fi
 
 if [ $calculation == "ienvelope" ]; then

Original file line number	Diff line number	Diff line change
`@@ -1,4 +1,4 @@`
`1`	`1`	`K_POINTS`
`2`	`2`	`0`
`3`	`3`	`Gamma`
`4`		`-2 1 1 0 0 0`
	`4`	`+2 2 2 0 0 0`