deepmodeling · Zhuxuegang2022 · Dec 29, 2023 · Dec 29, 2023 · Dec 29, 2023 · Jan 2, 2024
diff --git a/tests/integrate/101_PW_15_paw/result.ref b/tests/integrate/101_PW_15_paw/result.ref
@@ -1,7 +1,7 @@
-etotref -200.9137994781310681
-etotperatomref -100.4568997391
-totalforceref 0.126270
+etotref -200.9130495851640035
+etotperatomref -100.4565247926
+totalforceref 3.246042
 pointgroupref C_1h
 spacegroupref C_2h
 nksibzref 1
-totaltimeref 1.08
+totaltimeref 1.03
diff --git a/tests/integrate/101_PW_Coulomb/result.ref b/tests/integrate/101_PW_Coulomb/result.ref
@@ -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
diff --git a/tests/integrate/101_PW_upf201_uspp_NaCl/result.ref b/tests/integrate/101_PW_upf201_uspp_NaCl/result.ref
@@ -1,8 +1,8 @@
-etotref -1675.0621003362039119
-etotperatomref -837.5310501681
-totalforceref 9.446120
-totalstressref 1646.116655
+etotref -1675.0621002454006430
+etotperatomref -837.5310501227
+totalforceref 9.449716
+totalstressref 1646.203028
 pointgroupref C_2v
 spacegroupref C_2v
 nksibzref 5
-totaltimeref 1.36
+totaltimeref 2.15
diff --git a/tests/integrate/102_PW_BPCG/result.ref b/tests/integrate/102_PW_BPCG/result.ref
@@ -1,8 +1,8 @@
-etotref -4869.74705201
-etotperatomref -2434.87352600
-totalforceref 5.19483200
-totalstressref 37241.45338000
+etotref -4869.7470519998578311
+etotperatomref -2434.8735259999
+totalforceref 5.195220
+totalstressref 37241.494906
 pointgroupref C_1
 spacegroupref C_1
 nksibzref 8
-totaltimeref +1.32321
+totaltimeref 8.23
diff --git a/tests/integrate/103_PW_15_CF_CS_S1_smallg/result.ref b/tests/integrate/103_PW_15_CF_CS_S1_smallg/result.ref
@@ -1,8 +1,8 @@
-etotref -418.5390359155259716
-etotperatomref -139.5130119718
-totalforceref 775.141511
-totalstressref 2013.754582
+etotref -418.5390359031785010
+etotperatomref -139.5130119677
+totalforceref 775.139968
+totalstressref 2013.777139
 pointgroupref C_2v
 spacegroupref C_2v
 nksibzref 1
-totaltimeref +1.50852
+totaltimeref 2.49
diff --git a/tests/integrate/103_PW_15_CF_CS_S2_smallg/result.ref b/tests/integrate/103_PW_15_CF_CS_S2_smallg/result.ref
@@ -1,8 +1,8 @@
-etotref -418.5390721671252550
-etotperatomref -139.5130240557
-totalforceref 775.141668
-totalstressref 2013.747333
+etotref -418.5390721609596199
+etotperatomref -139.5130240537
+totalforceref 775.140247
+totalstressref 2013.769872
 pointgroupref C_2v
 spacegroupref C_2v
 nksibzref 1
-totaltimeref +2.96770
+totaltimeref 7.42
diff --git a/tests/integrate/103_PW_CF_CS_S1_smallg/result.ref b/tests/integrate/103_PW_CF_CS_S1_smallg/result.ref
@@ -1,8 +1,8 @@
-etotref -376.5302709544197910
-etotperatomref -125.5100903181
-totalforceref 987.469575
-totalstressref 2048.625481
+etotref -376.5302709539304260
+etotperatomref -125.5100903180
+totalforceref 987.469003
+totalstressref 2048.626492
 pointgroupref C_2v
 spacegroupref C_2v
 nksibzref 1
-totaltimeref +0.11103
+totaltimeref 0.70
diff --git a/tests/integrate/103_PW_CF_CS_S2_smallg/result.ref b/tests/integrate/103_PW_CF_CS_S2_smallg/result.ref
@@ -1,8 +1,8 @@
-etotref -376.5302709544192794
-etotperatomref -125.5100903181
-totalforceref 987.469575
-totalstressref 2048.625481
+etotref -376.5302709539302555
+etotperatomref -125.5100903180
+totalforceref 987.469001
+totalstressref 2048.626492
 pointgroupref C_2v
 spacegroupref C_2v
 nksibzref 1
-totaltimeref +0.15593
+totaltimeref 0.88
diff --git a/tests/integrate/104_PW_NC_magnetic/result.ref b/tests/integrate/104_PW_NC_magnetic/result.ref
@@ -1,6 +1,6 @@
-etotref -5866.197307043378
-etotperatomref -2933.0986535217
+etotref -5866.197297574256
+etotperatomref -2933.0986487871
 pointgroupref O_h
 spacegroupref O_h
 nksibzref 1
-totaltimeref 2.23
+totaltimeref 4.97
diff --git a/tests/integrate/108_PW_RE/result.ref b/tests/integrate/108_PW_RE/result.ref
@@ -1,5 +1,5 @@
-etotref -211.6098046531405146
-etotperatomref -105.8049023266
-totalforceref 11.824018
-totalstressref 941.977060
-totaltimeref 1.40
+etotref -211.8944865970362343
+etotperatomref -105.9472432985
+totalforceref 9.107214
+totalstressref 1016.366325
+totaltimeref 1.15
diff --git a/tests/integrate/108_PW_RE_MB/result.ref b/tests/integrate/108_PW_RE_MB/result.ref
@@ -1,7 +1,7 @@
-etotref -211.6198578551505136
-etotperatomref -105.8099289276
-totalforceref 6.582978
+etotref -211.6198578533148691
+etotperatomref -105.8099289267
+totalforceref 6.582840
 pointgroupref C_3v
 spacegroupref D_3d
 nksibzref 4
-totaltimeref 0.82716
+totaltimeref 0.99
diff --git a/tests/integrate/108_PW_RE_NEW/result.ref b/tests/integrate/108_PW_RE_NEW/result.ref
@@ -1,5 +1,5 @@
-etotref -253.8609236628809640
-etotperatomref -63.4652309157
-totalforceref 0.073078
-totalstressref 1.837840
-totaltimeref 8.97
+etotref -253.8609234490701851
+etotperatomref -63.4652308623
+totalforceref 0.073938
+totalstressref 1.933272
+totaltimeref 8.76
diff --git a/tests/integrate/108_PW_RE_PINT_RKS/result.ref b/tests/integrate/108_PW_RE_PINT_RKS/result.ref
@@ -1,5 +1,5 @@
-etotref -253.8609235706759648
-etotperatomref -63.4652308927
-totalforceref 0.073112
-totalstressref 1.843207
-totaltimeref 9.15
+etotref -253.8609233848787312
+etotperatomref -63.4652308462
+totalforceref 0.073970
+totalstressref 1.913479
+totaltimeref 10.80
diff --git a/tests/integrate/109_PW_CR/result.ref b/tests/integrate/109_PW_CR/result.ref
@@ -1,5 +1,5 @@
-etotref -211.8220727412902988
-etotperatomref -105.9110363706
-totalforceref 0.000018
-totalstressref 348.867117
-totaltimeref +0.31629
+etotref -211.8247283706024575
+etotperatomref -105.9123641853
+totalforceref 0.000000
+totalstressref 342.186987
+totaltimeref 0.90
diff --git a/tests/integrate/109_PW_CR_fix_a/result.ref b/tests/integrate/109_PW_CR_fix_a/result.ref
@@ -1,5 +1,5 @@
-etotref -211.8207812299872046
-etotperatomref -105.9103906150
-totalforceref 0.046770
-totalstressref 355.688831
-totaltimeref +0.35611
+etotref -211.8234658590238837
+etotperatomref -105.9117329295
+totalforceref 0.058886
+totalstressref 348.169515
+totaltimeref 1.23
diff --git a/tests/integrate/109_PW_CR_fix_ab/result.ref b/tests/integrate/109_PW_CR_fix_ab/result.ref
@@ -1,5 +1,5 @@
-etotref -211.8190976987738452
-etotperatomref -105.9095488494
-totalforceref 0.066066
-totalstressref 360.007352
-totaltimeref +0.35178
+etotref -211.8218194786775825
+etotperatomref -105.9109097393
+totalforceref 0.083326
+totalstressref 352.065828
+totaltimeref 1.14
diff --git a/tests/integrate/109_PW_CR_fix_abc/result.ref b/tests/integrate/109_PW_CR_fix_abc/result.ref
@@ -1,5 +1,5 @@
-etotref -211.8151118046405088
-etotperatomref -105.9075559023
-totalforceref 0.000062
-totalstressref 358.017748
-totaltimeref +0.22805
+etotref -211.8179023754532011
+etotperatomref -105.9089511877
+totalforceref 0.000000
+totalstressref 350.989977
+totaltimeref 0.54
diff --git a/tests/integrate/109_PW_CR_fix_ac/result.ref b/tests/integrate/109_PW_CR_fix_ac/result.ref
@@ -1,5 +1,5 @@
-etotref -211.8190977198273686
-etotperatomref -105.9095488599
-totalforceref 0.066072
-totalstressref 360.004787
-totaltimeref 1.65
+etotref -211.8218194443983293
+etotperatomref -105.9109097222
+totalforceref 0.083578
+totalstressref 352.046235
+totaltimeref 1.23
diff --git a/tests/integrate/109_PW_CR_fix_b/result.ref b/tests/integrate/109_PW_CR_fix_b/result.ref
@@ -1,5 +1,5 @@
-etotref -211.8207812490062452
-etotperatomref -105.9103906245
-totalforceref 0.046818
-totalstressref 355.692789
-totaltimeref 1.69
+etotref -211.8234658682492295
+etotperatomref -105.9117329341
+totalforceref 0.059004
+totalstressref 348.162455
+totaltimeref 0.83
diff --git a/tests/integrate/109_PW_CR_fix_bc/result.ref b/tests/integrate/109_PW_CR_fix_bc/result.ref
@@ -1,5 +1,5 @@
-etotref -211.8190977227684471
-etotperatomref -105.9095488614
-totalforceref 0.066048
-totalstressref 360.009033
-totaltimeref 1.68
+etotref -211.8218194597942272
+etotperatomref -105.9109097299
+totalforceref 0.083428
+totalstressref 352.069308
+totaltimeref 1.18
diff --git a/tests/integrate/109_PW_CR_fix_c/result.ref b/tests/integrate/109_PW_CR_fix_c/result.ref
@@ -1,5 +1,5 @@
-etotref -211.8207812442472857
-etotperatomref -105.9103906221
-totalforceref 0.046844
-totalstressref 355.678950
-totaltimeref 1.66
+etotref -211.8234658446608307
+etotperatomref -105.9117329223
+totalforceref 0.058676
+totalstressref 348.189070
+totaltimeref 1.14
diff --git a/tests/integrate/109_PW_CR_moveatoms/result.ref b/tests/integrate/109_PW_CR_moveatoms/result.ref
@@ -1,5 +1,5 @@
-etotref -211.8220727631340026
-etotperatomref -105.9110363816
+etotref -211.8247283706024575
+etotperatomref -105.9123641853
 totalforceref 0.000000
-totalstressref 348.869952
-totaltimeref 0.93
+totalstressref 342.186987
+totaltimeref 0.62
diff --git a/tests/integrate/111_PW_S2_elec_add/result.ref b/tests/integrate/111_PW_S2_elec_add/result.ref
@@ -1,8 +1,8 @@
-etotref -203.7827391171814497
-etotperatomref -101.8913695586
-totalforceref 6.987796
-totalstressref 2610.040037
+etotref -203.7827822144272716
+etotperatomref -101.8913911072
+totalforceref 7.942524
+totalstressref 2589.520828
 pointgroupref C_1h
 spacegroupref C_2h
 nksibzref 6
-totaltimeref +4.11456
+totaltimeref 1.33
diff --git a/tests/integrate/111_PW_S2_elec_minus/result.ref b/tests/integrate/111_PW_S2_elec_minus/result.ref
@@ -1,8 +1,8 @@
-etotref -1828.3296270480745989
-etotperatomref -1828.3296270481
+etotref -1828.3296270469620595
+etotperatomref -1828.3296270470
 totalforceref 0.000000
-totalstressref 19914.866883
+totalstressref 19914.865005
 pointgroupref O_h
 spacegroupref O_h
 nksibzref 3
-totaltimeref +0.25468
+totaltimeref 1.03
diff --git a/tests/integrate/111_PW_elec_add/result.ref b/tests/integrate/111_PW_elec_add/result.ref
@@ -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 0.81
diff --git a/tests/integrate/111_PW_elec_minus/result.ref b/tests/integrate/111_PW_elec_minus/result.ref
@@ -1,8 +1,8 @@
-etotref -1828.3296385252867822
-etotperatomref -1828.3296385253
+etotref -1828.3296385205828756
+etotperatomref -1828.3296385206
 totalforceref 0.000000
-totalstressref 19914.868692
+totalstressref 19914.857529
 pointgroupref O_h
 spacegroupref O_h
 nksibzref 3
-totaltimeref +0.14594
+totaltimeref 0.39
diff --git a/tests/integrate/116_PW_scan_Si2_nspin2/result.ref b/tests/integrate/116_PW_scan_Si2_nspin2/result.ref
@@ -1,5 +1,5 @@
-etotref -204.0730158607786393
-etotperatomref -102.0365079304
-totalforceref 16.660110
-totalstressref 1357.594842
-totaltimeref 2.39
+etotref -204.0729983885538275
+etotperatomref -102.0364991943
+totalforceref 16.662104
+totalstressref 1357.314273
+totaltimeref 6.50
diff --git a/tests/integrate/120_PW_KP_MD_NPT/result.ref b/tests/integrate/120_PW_KP_MD_NPT/result.ref
@@ -1,5 +1,5 @@
-etotref -211.8470631132377
-etotperatomref -105.9235315566
-totalforceref 1.994252
-totalstressref 446.654926
-totaltimeref 3.41
+etotref -211.8631210789009
+etotperatomref -105.9315605395
+totalforceref 1.536972
+totalstressref 372.372173
+totaltimeref 2.11
diff --git a/tests/integrate/120_PW_KP_MD_NVT/result.ref b/tests/integrate/120_PW_KP_MD_NVT/result.ref
@@ -1,5 +1,6 @@
-etotref -211.7891383209277
-etotperatomref -105.8945691605
-totalforceref 1.818148
-totalstressref 419.850434
-totaltimeref 2.44
+etotref -211.794151430276
+etotperatomref -105.8970757151
+totalforceref 1.139892
+totalstressref 437.552670
+totaltimeref 52.41
+1.94
diff --git a/tests/integrate/133_PW_DJ_PK/result.ref b/tests/integrate/133_PW_DJ_PK/result.ref
@@ -1,3 +1,3 @@
-etotref -227.6339320360476
-etotperatomref -113.8169660180
-totaltimeref 0.20102
+etotref -227.6367933377285
+etotperatomref -113.8183966689
+totaltimeref 0.60
diff --git a/tests/integrate/150_PW_15_CR_VDW3/result.ref b/tests/integrate/150_PW_15_CR_VDW3/result.ref
@@ -1,5 +1,5 @@
-etotref -4009.5594228344552903
-etotperatomref -2004.7797114172
-totalforceref 0.853042
-totalstressref 5110.565100
-totaltimeref +0.61798
+etotref -4009.5594228449608636
+etotperatomref -2004.7797114225
+totalforceref 0.855650
+totalstressref 5110.532262
+totaltimeref 1.72
diff --git a/tests/integrate/170_PW_MD_1O/result.ref b/tests/integrate/170_PW_MD_1O/result.ref
@@ -1,5 +1,5 @@
-etotref -211.7989760460549
-etotperatomref -105.8994880230
-totalforceref 0.674278
-totalstressref 387.284907
-totaltimeref 2.05
+etotref -211.801966230986
+etotperatomref -105.9009831155
+totalforceref 0.492524
+totalstressref 390.967300
+totaltimeref 1.70
diff --git a/tests/integrate/170_PW_MD_2O/result.ref b/tests/integrate/170_PW_MD_2O/result.ref
@@ -1,5 +1,5 @@
-etotref -211.7989761048663
-etotperatomref -105.8994880524
-totalforceref 0.673900
-totalstressref 387.307779
-totaltimeref 1.94
+etotref -211.8019662597275
+etotperatomref -105.9009831299
+totalforceref 0.493126
+totalstressref 391.031724
+totaltimeref 1.86
diff --git a/tests/integrate/180_PW_SDFT_10S_M/result.ref b/tests/integrate/180_PW_SDFT_10S_M/result.ref
@@ -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 2.62