update tests

ESROAMER · ESROAMER · commit 000cc1d644a6 · 2025-07-09T20:39:16.000+08:00
diff --git a/tests/05_rtTDDFT/12_NO_re_TDDFT/restart/Restart_td.txt b/tests/05_rtTDDFT/12_NO_re_TDDFT/restart/Restart_td.txt
@@ -0,0 +1,3 @@
+5
+0 0 0
+0 0 0
diff --git a/tests/05_rtTDDFT/12_NO_re_TDDFT/restart/WFC/wfs1k1g6_nao.txt b/tests/05_rtTDDFT/12_NO_re_TDDFT/restart/WFC/wfs1k1g6_nao.txt
diff --git a/tests/05_rtTDDFT/17_NO_vel_TDDFT/refcurrent_total.dat b/tests/05_rtTDDFT/17_NO_vel_TDDFT/refcurrent_total.dat
@@ -1,3 +1,3 @@
 0 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-1 -9.0873653377507955e-16 3.9425556023172989e-16 -9.4623183996671908e-03
-2 -2.8433625051390163e-15 7.3755027825125381e-16 -6.7585654059417327e-03
+1 -1.4281057782732242e-18 5.1480765086224919e-18 5.1985933203093457e-06
+2 -3.1989018653041680e-18 1.4638762354532585e-17 1.3886066143094195e-05
diff --git a/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/01_NO_KP_ocp_TDDFT_GPU/result.ref
@@ -1,5 +1,5 @@
-etotref -18.05532086783207
-etotperatomref -9.0276604339
-totalforceref 44.849994
-totalstressref 79.412932
+etotref -18.06593168523523
+etotperatomref -9.0329658426
+totalforceref 40.752890
+totalstressref 72.113950
 totaltimeref 1.51
diff --git a/tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/02_NO_CH_TDDFT_GPU/result.ref
@@ -1,5 +1,5 @@
-etotref -323.5397668883450
-etotperatomref -107.8465889628
-totalforceref 19.372571
-totalstressref 328.906753
+etotref -323.5398327660267
+etotperatomref -107.8466109220
+totalforceref 19.450256
+totalstressref 329.292627
 totaltimeref 2.06
diff --git a/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/03_NO_CO_TDDFT_GPU/result.ref
@@ -1,5 +1,5 @@
-etotref -603.4339685991257
-etotperatomref -301.7169842996
-totalforceref 14.762982
-totalstressref 32.741000
+etotref -603.4339802028381
+etotperatomref -301.7169901014
+totalforceref 12.079250
+totalstressref 28.046553
 totaltimeref 2.53
diff --git a/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/04_NO_CO_ocp_TDDFT_GPU/result.ref
@@ -1,5 +1,5 @@
-etotref -603.4339685991248
-etotperatomref -301.7169842996
-totalforceref 14.762982
-totalstressref 32.737292
+etotref -603.4337824685499
+etotperatomref -301.7168912343
+totalforceref 12.090612
+totalstressref 27.990852
 totaltimeref 2.71
diff --git a/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/05_NO_cur_TDDFT_GPU/result.ref
@@ -1,6 +1,6 @@
-etotref -30.91255706614114
-etotperatomref -15.4562785331
-totalforceref 0.459938
-totalstressref 0.946457
+etotref -30.91255300422832
+etotperatomref -15.4562765021
+totalforceref 0.479532
+totalstressref 0.981046
 CompareCurrent_pass 0
 totaltimeref 1.72
diff --git a/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/06_NO_dir_TDDFT_GPU/result.ref
@@ -1,5 +1,5 @@
-etotref -30.45466274119030
-etotperatomref -15.2273313706
-totalforceref 0.57439400
-totalstressref 4.285714
+etotref -30.45454376271162
+etotperatomref -15.2272718814
+totalforceref 0.595498
+totalstressref 4.286358
 totaltimeref 1.55
diff --git a/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/07_NO_EDM_TDDFT_GPU/result.ref
@@ -1,5 +1,5 @@
-etotref -18.05466171990316
-etotperatomref -9.0273308600
-totalforceref 43.10812600
-totalstressref 76.35413900
+etotref -18.06494189760856
+etotperatomref -9.0324709488
+totalforceref 41.359252
+totalstressref 73.228950
 totaltimeref 1.53
diff --git a/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/09_NO_HEAV_TDDFT_GPU/result.ref
@@ -1,5 +1,5 @@
-etotref -22.97718184915547
-etotperatomref -11.4885909246
-totalforceref 0.56587600
-totalstressref 76.073961
+etotref -22.97638349080424
+etotperatomref -11.4881917454
+totalforceref 0.582042
+totalstressref 76.025571
 totaltimeref 1.56
diff --git a/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/10_NO_HHG_TDDFT_GPU/result.ref
@@ -1,5 +1,5 @@
-etotref 20.38731422853930
-etotperatomref 10.1936571143
-totalforceref 0.73949000
-totalstressref 489.377111
+etotref 20.47683114572230
+etotperatomref 10.2384155729
+totalforceref 0.451670
+totalstressref 487.779801
 totaltimeref 1.56
diff --git a/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/11_NO_O3_TDDFT_GPU/result.ref
@@ -1,5 +1,5 @@
-etotref -1336.999614848928
-etotperatomref -445.6665382830
-totalforceref 11.103409
-totalstressref 61.267028
+etotref -1336.999498209980
+etotperatomref -445.6664994033
+totalforceref 11.627501
+totalstressref 64.927558
 totaltimeref 2.42
diff --git a/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/restart/Restart_td.txt b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/restart/Restart_td.txt
@@ -0,0 +1,3 @@
+5
+0 0 0
+0 0 0
diff --git a/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/restart/WFC/wfs1k1g6_nao.txt b/tests/15_rtTDDFT_GPU/12_NO_re_TDDFT_GPU/restart/WFC/wfs1k1g6_nao.txt
diff --git a/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/14_NO_TRAP_TDDFT_GPU/result.ref
@@ -1,5 +1,5 @@
-etotref -30.89965242483882
-etotperatomref -15.4498262124
-totalforceref 0.57561800
-totalstressref 1.03619000
+etotref -30.89964815765920
+etotperatomref -15.4498240788
+totalforceref 0.596612
+totalstressref 1.073053
 totaltimeref 1.44
diff --git a/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/15_NO_TRI_TDDFT_GPU/result.ref
@@ -1,5 +1,5 @@
-etotref -30.90912142263002
-etotperatomref -15.4545607113
-totalforceref 0.57561800
-totalstressref 1.11089700
+etotref -30.90911715730047
+etotperatomref -15.4545585787
+totalforceref 0.596616
+totalstressref 1.147852
 totaltimeref 1.43
diff --git a/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/16_NO_vel_TDDFT_GPU/result.ref
@@ -1,6 +1,6 @@
-etotref -30.91272078341993
-etotperatomref -15.4563603917
-totalforceref 0.459664
-totalstressref 0.945878
+etotref -30.91272578807960
+etotperatomref -15.4563628940
+totalforceref 0.479236
+totalstressref 0.980314
 CompareCurrent_pass 0
 totaltimeref 1.81
diff --git a/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/refcurrent_total.dat b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/refcurrent_total.dat
@@ -1,3 +1,3 @@
 0 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
-1 -9.0873653377507955e-16 3.9425556023172989e-16 -9.4623183996671908e-03
-2 -2.8433625051390163e-15 7.3755027825125381e-16 -6.7585654059417327e-03
+1 3.9383095821745186e-19 -7.1789081877293453e-18 5.1985933203197939e-06
+2 -3.7148491227321649e-18 -1.9227633196995937e-17 1.3886066143115769e-05
diff --git a/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/result.ref b/tests/15_rtTDDFT_GPU/17_NO_vel_TDDFT_GPU/result.ref
@@ -1,4 +1,4 @@
-etotref -194.7716932784952
-etotperatomref -97.3858466392
+etotref -194.7715239600904
+etotperatomref -97.3857619800
 CompareCurrent_pass 0
 totaltimeref 6.74
diff --git a/tests/15_rtTDDFT_GPU/CASES_GPU.txt b/tests/15_rtTDDFT_GPU/CASES_GPU.txt
@@ -1,15 +1,15 @@
-#01_NO_KP_ocp_TDDFT_GPU
-#02_NO_CH_TDDFT_GPU
-#03_NO_CO_TDDFT_GPU
-#04_NO_CO_ocp_TDDFT_GPU
-#05_NO_cur_TDDFT_GPU
-#06_NO_dir_TDDFT_GPU
-#07_NO_EDM_TDDFT_GPU
-#09_NO_HEAV_TDDFT_GPU
-#10_NO_HHG_TDDFT_GPU
-#11_NO_O3_TDDFT_GPU
-#12_NO_re_TDDFT_GPU
-#14_NO_TRAP_TDDFT_GPU
-#15_NO_TRI_TDDFT_GPU
-#16_NO_vel_TDDFT_GPU
-#17_NO_vel_TDDFT_GPU
+01_NO_KP_ocp_TDDFT_GPU
+02_NO_CH_TDDFT_GPU
+03_NO_CO_TDDFT_GPU
+04_NO_CO_ocp_TDDFT_GPU
+05_NO_cur_TDDFT_GPU
+06_NO_dir_TDDFT_GPU
+07_NO_EDM_TDDFT_GPU
+09_NO_HEAV_TDDFT_GPU
+10_NO_HHG_TDDFT_GPU
+11_NO_O3_TDDFT_GPU
+12_NO_re_TDDFT_GPU
+14_NO_TRAP_TDDFT_GPU
+15_NO_TRI_TDDFT_GPU
+16_NO_vel_TDDFT_GPU
+17_NO_vel_TDDFT_GPU
diff --git a/tests/integrate/tools/catch_properties.sh b/tests/integrate/tools/catch_properties.sh
@@ -447,7 +447,7 @@ if ! test -z "$has_lowf"  && [ $has_lowf == 1 ]; then
 		wfc_ref=wfs1_nao.txt.ref
 	else  # multi-k point case
 		if ! test -z "$out_app_flag"  && [ $out_app_flag == 0 ]; then
-			wfc_name=wfs1k1g3_nao
+			wfc_name=WFC/wfs1k1g3_nao
 		else
 			wfc_name=wfs1k2_nao
 		fi
@@ -462,7 +462,7 @@ if ! test -z "$has_lowf"  && [ $has_lowf == 1 ]; then
             	printf "\n"
         	}	
         	else {print $0}
-    	}' OUT.autotest/WFC/"$wfc_name".txt > OUT.autotest/"$wfc_name"_mod.txt
+    	}' OUT.autotest/"$wfc_name".txt > OUT.autotest/"$wfc_name"_mod.txt
 		wfc_cal=OUT.autotest/"$wfc_name"_mod.txt
 		wfc_ref="$wfc_name"_mod.txt.ref
 	fi
