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Tests: update tests
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12 files changed

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-116
lines changed

12 files changed

+121
-116
lines changed

‎source/module_io/print_info.cpp‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -8,7 +8,7 @@ namespace ModuleIO
88

99
void setup_parameters(UnitCell& ucell, K_Vectors& kv)
1010
{
11-
ModuleBase::TITLE("Print_Info","setup_parameters");
11+
ModuleBase::TITLE("ModuleIO", "setup_parameters");
1212

1313
if(PARAM.inp.calculation=="scf" || PARAM.inp.calculation=="relax" || PARAM.inp.calculation=="cell-relax" || PARAM.inp.calculation=="nscf"
1414
|| PARAM.inp.calculation=="get_pchg" || PARAM.inp.calculation=="get_wf" || PARAM.inp.calculation=="md")

‎source/module_io/test/print_info_test.cpp‎

Lines changed: 0 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -60,11 +60,6 @@ class PrintInfoTest : public testing::Test
6060
}
6161
};
6262

63-
TEST_F(PrintInfoTest, Constructor)
64-
{
65-
EXPECT_NO_THROW(Print_Info pinfo);
66-
}
67-
6863
TEST_F(PrintInfoTest, SetupParameters)
6964
{
7065
UcellTestPrepare utp = UcellTestLib["Si"];

‎tests/integrate/701_LJ_MD_NVE/INPUT‎

Lines changed: 4 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -15,9 +15,12 @@ cal_force 1
1515
cal_stress 1
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#Parameters (MD)
18-
md_nstep 5
18+
md_nstep 160
1919
md_type nve
2020
md_dt 1
2121
md_tfirst 300
2222

2323
init_vel 1
24+
25+
md_restart 1
26+
read_file_dir .

‎tests/integrate/701_LJ_MD_NVE/Restart_md.dat‎

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1+
155
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0.000950045

‎tests/integrate/701_LJ_MD_NVE/STRU‎

Lines changed: 0 additions & 49 deletions
This file was deleted.

‎tests/integrate/701_LJ_MD_NVE/STRU_MD_155‎

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ATOMIC_SPECIES
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He 4.0026 auto auto
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4+
LATTICE_CONSTANT
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1.8897270000
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7+
LATTICE_VECTORS
8+
10.0000000000 0.0000000000 0.0000000000
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0.0000000000 10.0000000000 0.0000000000
10+
0.0000000000 0.0000000000 10.0000000000
11+
12+
ATOMIC_POSITIONS
13+
Cartesian
14+
15+
He #label
16+
0.0000 #magnetism
17+
32 #number of atoms
18+
0.2326403411 0.1805586531 9.8262424108 m 1 1 1 v -0.0000121378 -0.0002237088 -0.0000117252
19+
0.1290011046 9.8675255727 5.1196032873 m 1 1 1 v -0.0001472165 -0.0001030776 0.0001218950
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9.9328123711 4.7424879243 0.1127761048 m 1 1 1 v 0.0000533903 0.0000737924 -0.0001002520
21+
0.0883359764 5.0466198180 4.9376340225 m 1 1 1 v 0.0000114005 0.0000308851 -0.0002758447
22+
5.1567286276 9.6701708077 0.0720605175 m 1 1 1 v 0.0000797853 -0.0002910361 0.0002806497
23+
4.9729770896 0.2523099247 4.8249429749 m 1 1 1 v -0.0000454343 -0.0002134570 0.0000906867
24+
5.0259271309 5.0195597999 0.1284189796 m 1 1 1 v -0.0000736120 -0.0002625762 -0.0000325229
25+
5.0845526566 4.9911110707 5.2224341707 m 1 1 1 v 0.0001394765 -0.0000715475 0.0002598028
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2.3762114831 2.5329743364 0.0010311292 m 1 1 1 v 0.0001722709 0.0002976706 -0.0003480793
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2.3308490267 2.5334843809 5.1084963341 m 1 1 1 v 0.0003107598 -0.0000490207 0.0000608596
28+
2.6425636904 7.4014841094 9.6818561372 m 1 1 1 v -0.0000440260 0.0000306772 -0.0001045476
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2.7555043799 7.4958096690 4.9663551309 m 1 1 1 v 0.0001676051 -0.0001407551 0.0000374823
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7.5498978773 2.4019404441 9.9051437743 m 1 1 1 v -0.0000404775 -0.0004937666 -0.0002417073
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7.0878872794 2.6398358481 5.2207704373 m 1 1 1 v 0.0000446631 -0.0001111729 0.0002772739
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7.6306348110 7.2523052857 0.1879671715 m 1 1 1 v -0.0002650167 0.0000223905 0.0004208865
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7.5019632892 7.7167191447 4.8113372067 m 1 1 1 v 0.0001431757 0.0001818078 -0.0004933417
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2.4827381044 9.9093725459 2.3803925949 m 1 1 1 v 0.0004335723 0.0003136178 -0.0000374626
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2.5667822143 0.1172638315 7.4599516344 m 1 1 1 v 0.0000840626 -0.0000288634 -0.0001960829
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2.3506570501 5.2876910311 2.4783194446 m 1 1 1 v -0.0005280147 0.0005108524 -0.0002761533
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2.4266156895 4.8469473963 7.4585069415 m 1 1 1 v -0.0002227251 0.0000553886 -0.0002414346
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7.4978278440 0.2186955512 2.2854682214 m 1 1 1 v 0.0002061109 0.0000125043 -0.0001318463
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7.4306464470 9.7982198196 7.5197935505 m 1 1 1 v -0.0001547693 0.0003731227 0.0002641078
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7.5050495358 4.8100482242 2.7557225603 m 1 1 1 v 0.0005099203 -0.0001534080 -0.0002708300
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7.5827553390 5.0825896221 7.6133407395 m 1 1 1 v -0.0002026006 -0.0004137035 -0.0000968275
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0.0639279225 2.3314295584 2.8919146960 m 1 1 1 v -0.0003352759 -0.0002671850 0.0002228256
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9.7059574272 2.4001848236 7.1843159676 m 1 1 1 v -0.0000842986 -0.0000802494 0.0002060414
44+
0.1537051705 7.7328815133 2.2300281961 m 1 1 1 v 0.0000627880 0.0000878973 -0.0001059948
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0.0336716230 7.5802323444 7.3828898964 m 1 1 1 v -0.0000501165 0.0000290086 0.0001592017
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4.7535864052 2.6546520439 2.3575869556 m 1 1 1 v -0.0001280401 -0.0001046688 0.0001303011
47+
4.9143288348 2.3613176229 7.4999150246 m 1 1 1 v -0.0000822629 0.0002548092 0.0001181581
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4.9937745538 7.3933612435 2.7335288627 m 1 1 1 v 0.0001275830 0.0002930131 0.0000222267
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5.0394893823 7.7302156995 7.6412539073 m 1 1 1 v -0.0001305395 0.0004407590 0.0002922533

‎tests/integrate/701_LJ_MD_NVE/result.ref‎

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@@ -1,5 +1,5 @@
1-
etotref -2.231664481084234
2-
etotperatomref -0.0697395150
3-
totalforceref 2.523373
4-
totalstressref 28.540803
5-
totaltimeref 0.03
1+
etotref -1.562635884297464
2+
etotperatomref -0.0488323714
3+
totalforceref 9.771882
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totalstressref 46.307098
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totaltimeref 0.02

‎tests/integrate/701_LJ_MD_rescale_v/INPUT‎

Lines changed: 2 additions & 2 deletions
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@@ -15,11 +15,11 @@ cal_force 1
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cal_stress 1
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1717
#Parameters (MD)
18-
md_nstep 5
18+
md_nstep 14
1919
md_type nvt
2020
md_dt 1
2121
md_tfirst 300
22-
22+
md_restart 1
2323
init_vel 1
2424

2525
#Parameters (thermostat)

‎tests/integrate/701_LJ_MD_rescale_v/OUT.autotest/Restart_md.dat‎

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10
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0.000950045

‎tests/integrate/701_LJ_MD_rescale_v/OUT.autotest/STRU/STRU_MD_10‎

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ATOMIC_SPECIES
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He 4.0026 auto auto
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LATTICE_CONSTANT
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1.8897270000
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7+
LATTICE_VECTORS
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10.0000000000 0.0000000000 0.0000000000
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0.0000000000 10.0000000000 0.0000000000
10+
0.0000000000 0.0000000000 10.0000000000
11+
12+
ATOMIC_POSITIONS
13+
Cartesian
14+
15+
He #label
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0.0000 #magnetism
17+
32 #number of atoms
18+
0.0655588081 9.9683119490 0.0573495702 m 1 1 1 v 0.0002950037 -0.0001359087 0.0002817142
19+
0.0296020455 9.9394287800 5.0974576575 m 1 1 1 v 0.0001450707 -0.0002659284 0.0004288033
20+
9.8437701902 5.0285548903 9.9750151927 m 1 1 1 v -0.0007044281 0.0001389467 -0.0001200141
21+
0.1593199064 4.8142404625 5.0254534456 m 1 1 1 v 0.0007415303 -0.0008638378 0.0001205085
22+
5.0478627152 0.1039334022 9.9257632192 m 1 1 1 v 0.0002314661 0.0004741028 -0.0003442097
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5.0029102003 9.9636970071 5.0330422438 m 1 1 1 v 0.0000172209 -0.0001939876 0.0001700901
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4.8903853112 4.9686490249 0.0111471151 m 1 1 1 v -0.0004991972 -0.0001467827 0.0000501866
25+
5.0777210495 5.0598930691 4.8868119138 m 1 1 1 v 0.0003692795 0.0002563320 -0.0005158799
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2.6540295807 2.5271295893 0.0063399217 m 1 1 1 v 0.0007084865 0.0001346339 0.0000232620
27+
2.5161768072 2.4343319000 5.0855185376 m 1 1 1 v 0.0000798909 -0.0003153276 0.0003981596
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2.4885226114 7.6183654890 9.9916893544 m 1 1 1 v -0.0000705801 0.0005501795 -0.0000119107
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2.5472229404 7.3903651016 4.9353714563 m 1 1 1 v 0.0001986861 -0.0004975157 -0.0003020557
30+
7.4815287957 2.4263888494 9.9233415484 m 1 1 1 v -0.0000920512 -0.0003376769 -0.0003536841
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7.5241804124 2.5573040389 4.9833906701 m 1 1 1 v 0.0001258496 0.0002684644 -0.0000759589
32+
7.4695431022 7.4394976591 9.8722710346 m 1 1 1 v -0.0001710906 -0.0002611367 -0.0005919685
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7.5005490316 7.4428194462 5.1135787733 m 1 1 1 v -0.0000055483 -0.0002727539 0.0005241266
34+
2.4904082317 0.1601904807 2.5115332253 m 1 1 1 v -0.0000457050 0.0007460947 0.0000629334
35+
2.4331552911 9.9859414563 7.5652838492 m 1 1 1 v -0.0003120657 -0.0000668895 0.0003013885
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2.5023759747 5.0062549748 2.4352866258 m 1 1 1 v -0.0000001888 0.0000162094 -0.0003142300
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2.5546402518 5.0993060966 7.3995116538 m 1 1 1 v 0.0002383422 0.0004574823 -0.0004564841
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7.5185693929 9.9213221538 2.4952978333 m 1 1 1 v 0.0000890360 -0.0003842210 -0.0000176632
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7.5566224950 0.0732059047 7.4670019245 m 1 1 1 v 0.0002452208 0.0003541221 -0.0001600036
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7.4586761755 5.0230751233 2.4212251455 m 1 1 1 v -0.0001945627 0.0001116452 -0.0003764660
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7.5826720157 5.0347139511 7.5141572910 m 1 1 1 v 0.0003678149 0.0001399331 0.0000487214
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0.0089573689 2.5662392942 2.4973462274 m 1 1 1 v 0.0000351825 0.0003053353 -0.0000266476
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0.0417566390 2.4636651990 7.6067552685 m 1 1 1 v 0.0002120403 -0.0001648501 0.0005167711
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9.9989679634 7.5404906965 2.5014145451 m 1 1 1 v -0.0000047379 0.0001780690 0.0000184666
45+
9.8612024820 7.6473271727 7.4337306273 m 1 1 1 v -0.0006222054 0.0006675675 -0.0002959123
46+
5.0432660960 2.3783889173 2.5889289401 m 1 1 1 v 0.0002188891 -0.0005654607 0.0004240516
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4.9250307726 2.4734365320 7.3864959938 m 1 1 1 v -0.0003367943 -0.0001065234 -0.0005436354
48+
4.9123907180 7.4499967239 2.6171837953 m 1 1 1 v -0.0003999327 -0.0002036017 0.0005137604
49+
4.8124246568 7.4935346648 7.6353053219 m 1 1 1 v -0.0008599223 -0.0000167156 0.0006237795

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