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ErjieWuErjieWu
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Update multi-k ut in DeePKS.
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‎tests/deepks/604_NO_deepks_ut_H2O_multik/E_delta_bands_ref.dat‎

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0.001231167189
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0.009421273749

‎tests/deepks/604_NO_deepks_ut_H2O_multik/E_delta_ref.dat‎

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-0.1964491488
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-0.1883243273

‎tests/deepks/604_NO_deepks_ut_H2O_multik/F_delta_ref.dat‎

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@@ -1,3 +1,3 @@
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0.01002305073 0.001383599869 -0.008194913779
2-
-0.006744232782 -0.004657772796 0.0005568916214
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1+
0.002181260802 2.610262729e-05 -0.002150222026
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-0.001268781011 -0.0007629016191 0.0002663644433
3+
-0.000912479791 0.0007367989918 0.001883857582

‎tests/deepks/604_NO_deepks_ut_H2O_multik/STRU‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -6,9 +6,9 @@ LATTICE_CONSTANT
66
1
77

88
LATTICE_VECTORS
9-
10 0 0
10-
0 10 0
11-
0 0 10
9+
15 0 0
10+
0 15 0
11+
0 0 15
1212

1313
ATOMIC_POSITIONS
1414
Direct # Cartesian(Unit is LATTICE_CONSTANT)

‎tests/deepks/604_NO_deepks_ut_H2O_multik/descriptor_ref.dat‎

Lines changed: 45 additions & 45 deletions
Original file line numberDiff line numberDiff line change
@@ -1,51 +1,51 @@
11
O atom_index 1 n_descriptor 117
2-
0.6509245118 0.8231354061 0.3908859593 0.1172264993 0.02605908593 0.002942687245 1.952696809e-05 0.0005151262729
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0.001522348489 0.0004730974592 0.000557265953 0.0007727982059 2.909519438e-05 8.239396991e-05 0.0004079837037 0.01067167826
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0.0001145763382 0.0001315642528 1.622895357e-06 2.224619486e-06 5.337452711e-06 2.523021065e-05 3.13217257e-05 5.77277084e-07
13-
7.476079355e-07 1.878113512e-06 2.296205687e-05 2.919988275e-05 6.528168225e-07 1.437683033e-06 4.474840539e-06 8.658681478e-06
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3.039652142e-05 8.423133924e-07 1.09017907e-06 6.500326336e-06 7.357580434e-06 9.176450779e-06 1.071016391e-07 8.495889899e-07
15-
1.626664572e-06 2.93472518e-06 1.107143758e-05 1.556096216e-07 4.509781409e-07 6.487077114e-07 2.228046904e-06 3.591182912e-06
16-
3.596061196e-08 4.80111453e-07 6.82324307e-07 9.790154284e-07 1.964611602e-06
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0.604833239 0.723930092 0.3516242125 0.1141709566 0.0299072375 0.004058603445 1.235921746e-05 0.0006443183068
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0.0009553404261 0.0008871528283 0.0005623591253 0.0003336951436 0.0001389701041 0.4512347283 0.5433434888 0.5555147946
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0.4288067686 0.4783403259 0.5548709764 0.2001904984 0.250409829 0.3900089815 0.114846386 0.1436846759
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0.2325602019 0.09703459534 0.1084039335 0.1423317014 0.05732513903 0.06294786151 0.0802787291 0.03404098654
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0.03772184876 0.04855851443 0.01590219083 0.01841791661 0.02629724917 0.01042077312 0.01168971017 0.01543197358
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0.004739650861 0.005413165502 0.007500594199 0.002819063358 0.003133716755 0.004008094611 0.0008306821618 0.0009999395361
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0.001522506075 0.000512499268 0.0005842015036 0.0007601221385 8.85667625e-09 7.44784273e-05 0.0003718288496 0.03067168692
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0.1261127529 2.452872604e-08 0.0004134738299 0.001491673755 0.01572551283 0.0566659708 9.02641369e-09 0.0001168732645
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0.000409842911 0.0008941487231 0.00271801821 5.853281975e-09 2.327351536e-05 0.0003692555967 0.0004681939793 0.0007039339033
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3.6278951e-09 9.692292528e-07 4.770165446e-05 0.0001533581192 0.0001724280261 1.69094774e-09 1.657246309e-05 0.0001431640468
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0.0001645352446 0.0002614232233 7.122922608e-10 5.974087066e-06 3.314044653e-05 8.572478298e-05 0.0002718694552 2.987195006e-10
13+
5.859239314e-07 9.854568021e-07 2.312240839e-05 2.530908477e-05 1.1839614e-10 6.144961042e-08 2.34507081e-06 3.471889275e-06
14+
9.943631837e-06 6.848158452e-11 4.480984793e-08 4.027081703e-07 4.821855448e-06 5.204769502e-06 4.087109462e-11 2.042959066e-08
15+
1.623906449e-07 4.58850071e-06 1.942668086e-05 2.632151226e-11 1.12422009e-08 1.669226677e-06 1.762697518e-06 2.652577902e-06
16+
2.213808472e-11 1.766075489e-09 9.315517469e-09 1.140161056e-06 5.025324614e-06
1717

1818
H atom_index 1 n_descriptor 117
19-
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20-
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22-
0.09343053928 0.0002463799044 0.000396800101 0.01102105207 0.0001722350408 0.0004239997 0.0007810848596 1.885336573e-05
23-
8.684884782e-05 0.005852880224 1.492054379e-05 7.239373617e-05 0.001230177008 4.917483747e-05 5.865590195e-05 0.0001042724751
24-
8.724995514e-06 4.49213744e-05 0.0005346601968 1.239242996e-05 3.896935797e-05 0.0001223176269 1.362634699e-05 3.234676418e-05
25-
4.825144461e-05 7.765030609e-06 2.568204925e-05 6.139962445e-05 5.940227575e-05 0.0002654756921 0.2536754587 0.2829524887
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0.001330380845 0.003687677583 5.311493388e-06 4.278848253e-05 0.0001259153166 0.0003762024568 0.001322190387 3.618707333e-06
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31-
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32-
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33-
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20+
5.131341413e-05 0.0004412925432 0.0001306452501 5.483742738e-05 1.323006439e-05 0.1834409774 0.1962672484 0.4879904951
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0.0001251038485 0.001860722427 2.831484069e-05 4.87993755e-05 0.0001423588461 1.341276348e-05 3.084148462e-05 0.0008615986632
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2.647333206e-06 1.210906811e-05 4.500058386e-05 1.166049389e-05 1.236013696e-05 2.613883441e-05 8.620301891e-06 1.976998483e-05
25+
6.80500284e-05 6.559378358e-06 1.687403777e-05 7.136687783e-05 8.585417728e-09 6.120347422e-06 0.3145069981 0.3692382315
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0.4586032435 6.620787204e-10 5.862465404e-05 0.03224659837 0.0730526781 0.1512059954 8.656324973e-09 3.717850648e-05
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0.0003008599022 0.0005478867875 0.08392601971 3.848493387e-09 7.005990621e-07 0.001671561775 0.004569263258 0.004995363951
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1.859024027e-10 6.414976198e-07 9.985951814e-06 1.036403842e-05 0.0159724781 1.698908181e-11 7.646619674e-08 2.738282764e-05
29+
4.194520968e-05 0.0007861286495 2.93447833e-10 7.673152979e-07 0.000197638203 0.0003497177084 0.001336265136 2.659254393e-10
30+
2.872754506e-07 0.0001133322917 0.0001653282621 0.0008904314351 4.072135861e-10 1.160872251e-07 1.12006458e-05 2.867494048e-05
31+
0.0005088118344 2.584836078e-10 3.312989898e-07 2.081104717e-05 3.473488463e-05 7.10955387e-05 1.57732585e-10 3.635133823e-09
32+
9.968138738e-07 3.737393646e-05 5.7532655e-05 1.384301722e-10 8.442849286e-08 2.306660179e-05 4.364183083e-05 9.487088013e-05
33+
1.295930655e-10 1.503352193e-08 1.53714792e-05 3.010874808e-05 3.590442144e-05
3434

3535
H atom_index 2 n_descriptor 117
36-
0.5439573416 0.6693845128 0.3796438315 0.1007589296 0.005534838699 0.0005431317469 0.0004516283178 0.0005492596231
37-
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39-
0.1000081894 0.0001609722393 0.0002725374848 0.01651305883 0.0001367201158 0.0002187020178 0.0004676834689 2.327520052e-05
40-
7.142029003e-05 0.005306998635 2.404671736e-05 5.288713273e-05 0.001806899227 5.23961222e-05 8.321276111e-05 0.000182569952
41-
1.206100862e-05 3.163028241e-05 0.0004086380481 1.71296239e-05 2.85897473e-05 0.0001598191283 1.452193686e-05 2.498905365e-05
42-
8.447462395e-05 9.189361895e-06 1.639072648e-05 5.416607073e-05 7.352319496e-05 0.0001922053349 0.2453942809 0.2713976323
43-
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45-
2.435517375e-05 4.428562428e-05 8.845707414e-05 0.0004987526655 0.03489078217 1.271836355e-05 3.106118162e-05 0.0005339532674
46-
0.001102202141 0.006523365652 9.165485717e-06 2.521119406e-05 0.0001367660447 0.0004294845467 0.000555129165 6.710454415e-06
47-
2.061522135e-05 0.0001269735888 0.0001972199917 0.002191324207 4.234252566e-06 1.548198248e-05 1.89147072e-05 8.721234868e-05
48-
0.001224747635 1.194738326e-06 3.368537082e-06 1.299477694e-05 2.72526098e-05 8.059628925e-05 2.739397091e-06 1.079141672e-05
49-
3.010192564e-05 4.74682128e-05 9.163249331e-05 1.907665404e-06 7.564353836e-06 9.551066142e-06 3.423380905e-05 0.0001228398696
50-
1.426998574e-06 2.999233883e-06 6.814625128e-06 8.784764253e-06 4.034530395e-05
36+
0.4292916192 0.5303010464 0.1059082874 0.003056786092 0.004619591869 0.01164716524 0.004698462294 0.0005276067469
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6.998979532e-05 0.000291683236 0.0001482017658 8.697721142e-05 1.537891215e-05 0.1934894097 0.2118733131 0.4970970764
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0.007104842202 0.03018801943 0.2178801798 5.092586681e-05 0.0001942201667 0.07161004958 0.0001324291842 0.0006639243342
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0.004240113254 0.0001504010701 0.0002025714954 0.01602894995 1.639713012e-05 0.0001463271892 0.0001504015698 6.959534364e-05
40+
0.0001707041753 0.001982979955 2.47249554e-05 6.966738316e-05 0.0004780560805 7.731399215e-06 2.664397814e-05 0.0007525947956
41+
2.86912599e-06 1.460879563e-05 2.838208663e-05 2.587311489e-06 1.28817522e-05 3.08491571e-05 7.32978023e-06 2.077701126e-05
42+
0.0001046269007 5.700158466e-06 1.730746758e-05 5.304386143e-05 8.226324044e-09 5.22894936e-06 0.3153387246 0.3739153408
43+
0.4569828722 6.969879268e-10 6.049057715e-05 0.03810173841 0.08684612875 0.1519638233 7.60362673e-09 8.72577827e-05
44+
0.0003858679787 0.001832186416 0.09102973701 4.255794073e-09 2.120010944e-06 0.001788512569 0.004407171826 0.008558110206
45+
1.664850706e-10 5.301132506e-07 3.825057393e-05 0.0001167467517 0.01382165992 1.047496481e-10 8.617940876e-08 1.0282872e-05
46+
6.749343718e-05 0.002364228231 3.071196344e-10 7.354677906e-07 0.0002646593519 0.0004336867303 0.0007087284643 3.110660896e-10
47+
2.582977546e-07 7.735732374e-05 0.0001376878169 0.001472313268 5.898659193e-10 6.032715891e-08 5.606112366e-06 2.446026101e-05
48+
0.0002368541601 2.538913612e-10 2.546211812e-07 2.659668959e-05 4.677447265e-05 0.0001147552896 1.710941104e-10 1.27397203e-07
49+
2.163800506e-05 3.663192828e-05 6.120877256e-05 1.574665901e-10 6.946781555e-08 1.852635259e-05 4.191498645e-05 0.0001027815251
50+
1.289144206e-10 1.731919203e-09 1.422040726e-05 1.646526129e-05 3.430527768e-05
5151

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