Skip to content

Commit

Permalink
Modify the value of result.ref in the integration test to eliminate s…
Browse files Browse the repository at this point in the history
…ome of the warning in github
  • Loading branch information
Zhuxuegang2022 committed Dec 29, 2023
1 parent 4a1cdf6 commit d4775a2
Show file tree
Hide file tree
Showing 54 changed files with 254 additions and 254 deletions.
10 changes: 5 additions & 5 deletions tests/integrate/101_PW_Coulomb/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref 5.0394354662929599
etotperatomref 2.5197177331
totalforceref 1618.322504
totalstressref 64344.027463
totaltimeref 0.44
etotref 5.0394354550884231
etotperatomref 2.5197177275
totalforceref 1618.325000
totalstressref 64343.912363
totaltimeref 0.33
10 changes: 5 additions & 5 deletions tests/integrate/102_PW_BPCG/result.ref
Original file line number Diff line number Diff line change
@@ -1,8 +1,8 @@
etotref -4869.74705201
etotperatomref -2434.87352600
totalforceref 5.19483200
totalstressref 37241.45338000
etotref -4869.7470520104789102
etotperatomref -2434.8735260052
totalforceref 5.194730
totalstressref 37241.460237
pointgroupref C_1
spacegroupref C_1
nksibzref 8
totaltimeref +1.32321
totaltimeref 22.38
10 changes: 5 additions & 5 deletions tests/integrate/103_PW_15_CF_CS_S1_smallg/result.ref
Original file line number Diff line number Diff line change
@@ -1,8 +1,8 @@
etotref -418.5390359155259716
etotperatomref -139.5130119718
totalforceref 775.141511
totalstressref 2013.754582
etotref -418.5390359031671892
etotperatomref -139.5130119677
totalforceref 775.139968
totalstressref 2013.777138
pointgroupref C_2v
spacegroupref C_2v
nksibzref 1
totaltimeref +1.50852
totaltimeref 83.12
10 changes: 5 additions & 5 deletions tests/integrate/103_PW_15_CF_CS_S2_smallg/result.ref
Original file line number Diff line number Diff line change
@@ -1,8 +1,8 @@
etotref -418.5390721671252550
etotperatomref -139.5130240557
totalforceref 775.141668
totalstressref 2013.747333
etotref -418.5390721609517186
etotperatomref -139.5130240537
totalforceref 775.140247
totalstressref 2013.769871
pointgroupref C_2v
spacegroupref C_2v
nksibzref 1
totaltimeref +2.96770
totaltimeref 176.18
10 changes: 5 additions & 5 deletions tests/integrate/103_PW_CF_CS_S1_smallg/result.ref
Original file line number Diff line number Diff line change
@@ -1,8 +1,8 @@
etotref -376.5302709544197910
etotperatomref -125.5100903181
totalforceref 987.469575
totalstressref 2048.625481
etotref -376.5302709539303692
etotperatomref -125.5100903180
totalforceref 987.469003
totalstressref 2048.626492
pointgroupref C_2v
spacegroupref C_2v
nksibzref 1
totaltimeref +0.11103
totaltimeref 2.86
10 changes: 5 additions & 5 deletions tests/integrate/103_PW_CF_CS_S2_smallg/result.ref
Original file line number Diff line number Diff line change
@@ -1,8 +1,8 @@
etotref -376.5302709544192794
etotperatomref -125.5100903181
totalforceref 987.469575
totalstressref 2048.625481
etotref -376.5302709539300281
etotperatomref -125.5100903180
totalforceref 987.469001
totalstressref 2048.626492
pointgroupref C_2v
spacegroupref C_2v
nksibzref 1
totaltimeref +0.15593
totaltimeref 5.12
10 changes: 5 additions & 5 deletions tests/integrate/108_PW_RE/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -211.6098046531405146
etotperatomref -105.8049023266
totalforceref 11.824018
totalstressref 941.977060
totaltimeref 1.40
etotref -211.8944865970424587
etotperatomref -105.9472432985
totalforceref 9.107214
totalstressref 1016.366325
totaltimeref 2.85
8 changes: 4 additions & 4 deletions tests/integrate/108_PW_RE_MB/result.ref
Original file line number Diff line number Diff line change
@@ -1,7 +1,7 @@
etotref -211.6198578551505136
etotperatomref -105.8099289276
totalforceref 6.582978
etotref -211.6198578531115402
etotperatomref -105.8099289266
totalforceref 6.582840
pointgroupref C_3v
spacegroupref D_3d
nksibzref 4
totaltimeref 0.82716
totaltimeref 28.35
10 changes: 5 additions & 5 deletions tests/integrate/108_PW_RE_NEW/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -253.8609236628809640
etotperatomref -63.4652309157
totalforceref 0.073078
totalstressref 1.837840
totaltimeref 8.97
etotref -253.8609234490702420
etotperatomref -63.4652308623
totalforceref 0.073938
totalstressref 1.933272
totaltimeref 17.36
10 changes: 5 additions & 5 deletions tests/integrate/108_PW_RE_PINT_RKS/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -253.8609235706759648
etotperatomref -63.4652308927
totalforceref 0.073112
totalstressref 1.843207
totaltimeref 9.15
etotref -253.8609233848789017
etotperatomref -63.4652308462
totalforceref 0.073970
totalstressref 1.913479
totaltimeref 29.00
10 changes: 5 additions & 5 deletions tests/integrate/109_PW_CR/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -211.8220727412902988
etotperatomref -105.9110363706
totalforceref 0.000018
totalstressref 348.867117
totaltimeref +0.31629
etotref -211.8247283706008375
etotperatomref -105.9123641853
totalforceref 0.000000
totalstressref 342.186987
totaltimeref 6.64
10 changes: 5 additions & 5 deletions tests/integrate/109_PW_CR_fix_ab/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -211.8190976987738452
etotperatomref -105.9095488494
totalforceref 0.066066
totalstressref 360.007352
totaltimeref +0.35178
etotref -211.8218194786781226
etotperatomref -105.9109097393
totalforceref 0.083326
totalstressref 352.065828
totaltimeref 7.31
10 changes: 5 additions & 5 deletions tests/integrate/109_PW_CR_fix_abc/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -211.8151118046405088
etotperatomref -105.9075559023
totalforceref 0.000062
totalstressref 358.017748
totaltimeref +0.22805
etotref -211.8179023754503874
etotperatomref -105.9089511877
totalforceref 0.000000
totalstressref 350.989977
totaltimeref 4.74
10 changes: 5 additions & 5 deletions tests/integrate/109_PW_CR_fix_b/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -211.8207812490062452
etotperatomref -105.9103906245
totalforceref 0.046818
totalstressref 355.692789
totaltimeref 1.69
etotref -211.8234658682527822
etotperatomref -105.9117329341
totalforceref 0.059004
totalstressref 348.162455
totaltimeref 12.72
10 changes: 5 additions & 5 deletions tests/integrate/109_PW_CR_fix_bc/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -211.8190977227684471
etotperatomref -105.9095488614
totalforceref 0.066048
totalstressref 360.009033
totaltimeref 1.68
etotref -211.8218194597962736
etotperatomref -105.9109097299
totalforceref 0.083428
totalstressref 352.069309
totaltimeref 5.93
10 changes: 5 additions & 5 deletions tests/integrate/109_PW_CR_fix_c/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -211.8207812442472857
etotperatomref -105.9103906221
totalforceref 0.046844
totalstressref 355.678950
totaltimeref 1.66
etotref -211.8234658446626213
etotperatomref -105.9117329223
totalforceref 0.058676
totalstressref 348.189070
totaltimeref 8.39
8 changes: 4 additions & 4 deletions tests/integrate/109_PW_CR_moveatoms/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -211.8220727631340026
etotperatomref -105.9110363816
etotref -211.8247283706025712
etotperatomref -105.9123641853
totalforceref 0.000000
totalstressref 348.869952
totaltimeref 0.93
totalstressref 342.186987
totaltimeref 6.98
10 changes: 5 additions & 5 deletions tests/integrate/111_PW_S2_elec_add/result.ref
Original file line number Diff line number Diff line change
@@ -1,8 +1,8 @@
etotref -203.7827391171814497
etotperatomref -101.8913695586
totalforceref 6.987796
totalstressref 2610.040037
etotref -203.7827822144272147
etotperatomref -101.8913911072
totalforceref 7.942524
totalstressref 2589.520828
pointgroupref C_1h
spacegroupref C_2h
nksibzref 6
totaltimeref +4.11456
totaltimeref 30.54
8 changes: 4 additions & 4 deletions tests/integrate/111_PW_S2_elec_minus/result.ref
Original file line number Diff line number Diff line change
@@ -1,8 +1,8 @@
etotref -1828.3296270480745989
etotperatomref -1828.3296270481
etotref -1828.3296270469611500
etotperatomref -1828.3296270470
totalforceref 0.000000
totalstressref 19914.866883
totalstressref 19914.865005
pointgroupref O_h
spacegroupref O_h
nksibzref 3
totaltimeref +0.25468
totaltimeref 2.09
10 changes: 5 additions & 5 deletions tests/integrate/111_PW_elec_add/result.ref
Original file line number Diff line number Diff line change
@@ -1,8 +1,8 @@
etotref -204.0633597017732370
etotperatomref -102.0316798509
totalforceref 6.753298
totalstressref 2329.029545
etotref -204.0633597008107643
etotperatomref -102.0316798504
totalforceref 6.753428
totalstressref 2329.023825
pointgroupref C_1h
spacegroupref C_2h
nksibzref 6
totaltimeref +0.23615
totaltimeref 6.97
8 changes: 4 additions & 4 deletions tests/integrate/111_PW_elec_minus/result.ref
Original file line number Diff line number Diff line change
@@ -1,8 +1,8 @@
etotref -1828.3296385252867822
etotperatomref -1828.3296385253
etotref -1828.3296385205821935
etotperatomref -1828.3296385206
totalforceref 0.000000
totalstressref 19914.868692
totalstressref 19914.857529
pointgroupref O_h
spacegroupref O_h
nksibzref 3
totaltimeref +0.14594
totaltimeref 2.90
10 changes: 5 additions & 5 deletions tests/integrate/120_PW_KP_MD_NPT/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -211.8470631132377
etotperatomref -105.9235315566
totalforceref 1.994252
totalstressref 446.654926
totaltimeref 3.41
etotref -211.8631210788578
etotperatomref -105.9315605394
totalforceref 1.536972
totalstressref 372.372173
totaltimeref 16.57
10 changes: 5 additions & 5 deletions tests/integrate/120_PW_KP_MD_NVT/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -211.7891383209277
etotperatomref -105.8945691605
totalforceref 1.818148
totalstressref 419.850434
totaltimeref 2.44
etotref -211.7941514302506
etotperatomref -105.8970757151
totalforceref 1.139892
totalstressref 437.552670
totaltimeref 10.60
6 changes: 3 additions & 3 deletions tests/integrate/133_PW_DJ_PK/result.ref
Original file line number Diff line number Diff line change
@@ -1,3 +1,3 @@
etotref -227.6339320360476
etotperatomref -113.8169660180
totaltimeref 0.20102
etotref -227.6367933377273
etotperatomref -113.8183966689
totaltimeref 3.96
10 changes: 5 additions & 5 deletions tests/integrate/150_PW_15_CR_VDW3/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -4009.5594228344552903
etotperatomref -2004.7797114172
totalforceref 0.853042
totalstressref 5110.565100
totaltimeref +0.61798
etotref -4009.5594228450818264
etotperatomref -2004.7797114225
totalforceref 0.855650
totalstressref 5110.532262
totaltimeref 81.53
10 changes: 5 additions & 5 deletions tests/integrate/170_PW_MD_1O/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -211.7989760460549
etotperatomref -105.8994880230
totalforceref 0.674278
totalstressref 387.284907
totaltimeref 2.05
etotref -211.8019662309863
etotperatomref -105.9009831155
totalforceref 0.492524
totalstressref 390.967300
totaltimeref 32.83
10 changes: 5 additions & 5 deletions tests/integrate/170_PW_MD_2O/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -211.7989761048663
etotperatomref -105.8994880524
totalforceref 0.673900
totalstressref 387.307779
totaltimeref 1.94
etotref -211.8019662597333
etotperatomref -105.9009831299
totalforceref 0.493126
totalstressref 391.031724
totaltimeref 5.18
8 changes: 4 additions & 4 deletions tests/integrate/180_PW_SDFT_10S_M/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -3951.2803442661511326
etotperatomref -1975.6401721331
etotref -3951.2630794784226964
etotperatomref -1975.6315397392
totalforceref 0.000000
totalstressref 21459.330950
totaltimeref +0.71314
totalstressref 21456.684615
totaltimeref 19.11
10 changes: 5 additions & 5 deletions tests/integrate/180_PW_SDFT_10S_P/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -325.9369010598429668
etotperatomref -162.9684505299
totalforceref 5.962426
totalstressref 2116.954952
totaltimeref +0.65519
etotref -325.9337094412514944
etotperatomref -162.9668547206
totalforceref 6.164050
totalstressref 2117.194613
totaltimeref 10.06
10 changes: 5 additions & 5 deletions tests/integrate/181_PW_SDFT_5D10S/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -321.3205436122449896
etotperatomref -160.6602718061
totalforceref 4.120030
totalstressref 2048.414648
totaltimeref +0.88273
etotref -321.3202809505688151
etotperatomref -160.6601404753
totalforceref 4.101858
totalstressref 2047.185017
totaltimeref 27.98
8 changes: 4 additions & 4 deletions tests/integrate/182_PW_SDFT_ALL/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -227.9078092026173294
etotperatomref -113.9539046013
etotref -227.9078754578102348
etotperatomref -113.9539377289
totalforceref 0.000000
totalstressref 42595.382598
totaltimeref +1.68500
totalstressref 42594.472230
totaltimeref 45.43
10 changes: 5 additions & 5 deletions tests/integrate/183_PW_MD_SDFT_10S/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -325.9619869608534
etotperatomref -162.9809934804
totalforceref 6.083788
totalstressref 2117.757395
totaltimeref 1.53
etotref -325.9629400573339
etotperatomref -162.9814700287
totalforceref 5.798334
totalstressref 2117.678011
totaltimeref 38.11
10 changes: 5 additions & 5 deletions tests/integrate/183_PW_MD_SDFT_5D10S/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -321.2982802617262
etotperatomref -160.6491401309
totalforceref 4.333052
totalstressref 2051.187055
totaltimeref 1.59
etotref -321.2903029377749
etotperatomref -160.6451514689
totalforceref 4.385228
totalstressref 2051.698730
totaltimeref 33.87
10 changes: 5 additions & 5 deletions tests/integrate/183_PW_MD_SDFT_ALL/result.ref
Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
etotref -227.9050372276687
etotperatomref -113.9525186138
totalforceref 0.530658
totalstressref 42597.554486
totaltimeref 1.13
etotref -227.9076929433649
etotperatomref -113.9538464717
totalforceref 0.530652
totalstressref 42595.942455
totaltimeref 39.32
Loading

0 comments on commit d4775a2

Please sign in to comment.