Skip to content

Commit da2c170

Browse files
ErjieWuErjieWu
committed
Change DeePKS multik UT to minimize file size.
1 parent 14a0af7 commit da2c170

Some content is hidden

Large Commits have some content hidden by default. Use the searchbox below for content that may be hidden.

56 files changed

+4042
-10870
lines changed

‎tests/PP_ORB/H_gga_6au_60Ry_1s.orb‎

Lines changed: 471 additions & 0 deletions
Large diffs are not rendered by default.

‎tests/PP_ORB/O_gga_6au_60Ry_1s1p.orb‎

Lines changed: 778 additions & 0 deletions
Large diffs are not rendered by default.

‎tests/deepks/604_NO_deepks_ut_H2O_multik/E_delta_bands_ref.dat‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1 +1 @@
1-
0.009421273749
1+
0.009263625057

‎tests/deepks/604_NO_deepks_ut_H2O_multik/E_delta_ref.dat‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1 +1 @@
1-
-0.1883243273
1+
-0.1886319006

‎tests/deepks/604_NO_deepks_ut_H2O_multik/F_delta_ref.dat‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -1,3 +1,3 @@
1-
0.002181260802 2.610262729e-05 -0.002150222026
2-
-0.001268781011 -0.0007629016191 0.0002663644433
3-
-0.000912479791 0.0007367989918 0.001883857582
1+
0.001709152068 0.002021534905 0.0009779962841
2+
-0.001834631829 -0.001191434289 0.0002546204186
3+
0.0001254797614 -0.0008301006169 -0.001232616703

‎tests/deepks/604_NO_deepks_ut_H2O_multik/KPT‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1,4 +1,4 @@
11
K_POINTS
22
0
33
Gamma
4-
2 2 2 0 0 0
4+
5 3 1 0 0 0

‎tests/deepks/604_NO_deepks_ut_H2O_multik/STRU‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -24,8 +24,8 @@ H
2424
-0.8315809397290 -0.0230736998458 0.4235868438293 1 1 1
2525

2626
NUMERICAL_ORBITAL
27-
../../PP_ORB/O_gga_6au_60Ry_2s2p1d.orb
28-
../../PP_ORB/H_gga_6au_60Ry_2s1p.orb
27+
../../PP_ORB/O_gga_6au_60Ry_1s1p.orb
28+
../../PP_ORB/H_gga_6au_60Ry_1s.orb
2929

3030
NUMERICAL_DESCRIPTOR
3131
jle.orb

‎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-
0.604833239 0.723930092 0.3516242125 0.1141709566 0.0299072375 0.004058603445 1.235921746e-05 0.0006443183068
3-
0.0009553404261 0.0008871528283 0.0005623591253 0.0003336951436 0.0001389701041 0.4512347283 0.5433434888 0.5555147946
4-
0.4288067686 0.4783403259 0.5548709764 0.2001904984 0.250409829 0.3900089815 0.114846386 0.1436846759
5-
0.2325602019 0.09703459534 0.1084039335 0.1423317014 0.05732513903 0.06294786151 0.0802787291 0.03404098654
6-
0.03772184876 0.04855851443 0.01590219083 0.01841791661 0.02629724917 0.01042077312 0.01168971017 0.01543197358
7-
0.004739650861 0.005413165502 0.007500594199 0.002819063358 0.003133716755 0.004008094611 0.0008306821618 0.0009999395361
8-
0.001522506075 0.000512499268 0.0005842015036 0.0007601221385 8.85667625e-09 7.44784273e-05 0.0003718288496 0.03067168692
9-
0.1261127529 2.452872604e-08 0.0004134738299 0.001491673755 0.01572551283 0.0566659708 9.02641369e-09 0.0001168732645
10-
0.000409842911 0.0008941487231 0.00271801821 5.853281975e-09 2.327351536e-05 0.0003692555967 0.0004681939793 0.0007039339033
11-
3.6278951e-09 9.692292528e-07 4.770165446e-05 0.0001533581192 0.0001724280261 1.69094774e-09 1.657246309e-05 0.0001431640468
12-
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
2+
0.8561616289 0.7972861543 0.4342392389 0.1425585007 0.03305359909 0.003965324112 2.978067617e-05 0.0007159054237
3+
0.001145801959 0.001072203822 0.0006732983714 0.0003985337535 0.0001731172015 0.3518100385 0.4296652909 0.7297175956
4+
0.3111016872 0.3996699354 0.5362416174 0.1922736856 0.2183629685 0.439314974 0.1075877578 0.1342945448
5+
0.2765362181 0.08613486447 0.09457371085 0.1722044563 0.04721768563 0.05035709135 0.09778075002 0.02972836937
6+
0.03216184843 0.0591580459 0.01353904822 0.01572987913 0.03196271666 0.009330223199 0.01028232578 0.01856252487
7+
0.003911181614 0.004454475071 0.009014340568 0.002476213198 0.002864487735 0.004747370188 0.000644150634 0.0008686427453
8+
0.001796928552 0.0004639942336 0.0005846999779 0.0008590037725 -7.176159264e-18 2.456947482e-18 1.748145171e-17 0.04933283854
9+
0.1497424193 -4.18143342e-19 3.468517824e-19 6.836985567e-18 0.01272059311 0.03871418874 -4.433495203e-21 2.065741107e-21
10+
1.203006617e-19 0.0001036459457 0.0005329543537 -2.226961502e-19 -4.587829518e-20 1.478543785e-19 0.0007605846422 0.002310708929
11+
-1.329575967e-21 3.717772572e-23 4.087352161e-22 1.834158601e-07 1.106799384e-05 -3.597403411e-22 5.685151392e-23 6.672409005e-22
12+
1.625539972e-06 7.233308361e-06 -3.700224372e-22 3.179712276e-21 1.970326779e-20 3.679668018e-05 0.0001130144764 -8.305844315e-21
13+
-2.755521143e-21 3.12019158e-22 1.93322325e-05 6.26847614e-05 -2.324792713e-22 -6.862694418e-23 9.181599415e-22 2.181145437e-06
14+
7.425539436e-06 -8.476481321e-22 3.204070818e-23 4.832207346e-22 4.153455627e-06 1.27678001e-05 -1.495210182e-21 -2.259453029e-22
15+
1.686610411e-21 7.216645428e-06 2.202790381e-05 -8.219972091e-22 -8.477789164e-23 1.96642367e-21 4.623057927e-06 1.462558877e-05
16+
-9.469224432e-22 -2.701998466e-22 1.087583457e-21 3.149443379e-06 9.556226945e-06
1717

1818
H atom_index 1 n_descriptor 117
19-
0.4333957131 0.5192940175 0.08896918318 0.002903137204 0.006122799727 0.01310988497 0.003652211493 0.0002968405445
20-
5.131341413e-05 0.0004412925432 0.0001306452501 5.483742738e-05 1.323006439e-05 0.1834409774 0.1962672484 0.4879904951
21-
0.005194975026 0.02338973846 0.2161322882 0.000224199053 0.0004160675579 0.05860116021 0.000106994562 0.0005136370877
22-
0.006370146956 0.0002265811023 0.0003338091023 0.01383390966 1.283673895e-05 0.0001263589379 0.001022150369 4.450676866e-05
23-
0.0001251038485 0.001860722427 2.831484069e-05 4.87993755e-05 0.0001423588461 1.341276348e-05 3.084148462e-05 0.0008615986632
24-
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
26-
0.4586032435 6.620787204e-10 5.862465404e-05 0.03224659837 0.0730526781 0.1512059954 8.656324973e-09 3.717850648e-05
27-
0.0003008599022 0.0005478867875 0.08392601971 3.848493387e-09 7.005990621e-07 0.001671561775 0.004569263258 0.004995363951
28-
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
19+
0.779302688 0.578183107 0.1140446565 0.002734897912 0.004679776124 0.01083686133 0.003487574723 0.0002359561392
20+
9.946960802e-05 0.000409956066 0.0001933229192 6.351624592e-05 3.112171287e-05 0.1409393129 0.1500260839 0.585701222
21+
0.0107757669 0.01560392584 0.2126519449 0.0005903283272 0.001242411592 0.04690048886 0.0007834668824 0.001580791861
22+
0.01043868008 0.0001109707339 0.000135996549 0.01216996094 3.771334357e-05 0.0001066571665 0.0008825349904 1.13989119e-05
23+
0.000139365656 0.001736265342 2.370930375e-05 4.635433044e-05 0.0002320804982 6.820433579e-06 5.37168062e-05 0.0007565591259
24+
2.294999047e-06 1.718022891e-05 0.0001139645412 7.380254446e-06 1.027318599e-05 8.874964265e-05 6.625994522e-06 1.673016078e-05
25+
9.774310557e-05 3.774259571e-06 1.718052897e-05 9.71955087e-05 6.395732168e-17 0.00797753373 0.2615633068 0.275174021
26+
0.4413441275 1.933480059e-18 0.0007115771992 0.0361298494 0.07572571321 0.1816439352 -1.103794503e-18 6.651508692e-06
27+
0.0001071027856 0.0001755373064 0.06988641749 4.879655902e-19 3.608151304e-07 0.002285874325 0.004873421551 0.005039402209
28+
-3.456727711e-19 2.025470924e-06 2.417594266e-05 0.0001691438824 0.01377883218 4.772708946e-20 7.396848065e-06 9.133472739e-05
29+
0.0002694090063 0.0005649641394 -1.475995034e-19 7.822270563e-06 0.0001453038371 0.0003259684701 0.001280518552 5.724051277e-20
30+
4.596806392e-06 8.678362875e-05 0.0001909218334 0.0007023794729 -4.268672396e-20 1.711056831e-07 2.266924758e-06 7.695901979e-05
31+
0.0004587919516 -1.320023258e-20 5.83206482e-07 8.532842002e-06 4.643537101e-05 8.596007331e-05 -2.641815823e-21 4.325348962e-09
32+
2.248559972e-06 2.309985874e-05 8.638895799e-05 -1.890295303e-21 8.178251671e-07 1.277804069e-05 5.252378439e-05 9.335318658e-05
33+
9.04573597e-21 4.936829525e-07 7.588911575e-06 2.390202631e-05 6.082004918e-05
3434

3535
H atom_index 2 n_descriptor 117
36-
0.4292916192 0.5303010464 0.1059082874 0.003056786092 0.004619591869 0.01164716524 0.004698462294 0.0005276067469
37-
6.998979532e-05 0.000291683236 0.0001482017658 8.697721142e-05 1.537891215e-05 0.1934894097 0.2118733131 0.4970970764
38-
0.007104842202 0.03018801943 0.2178801798 5.092586681e-05 0.0001942201667 0.07161004958 0.0001324291842 0.0006639243342
39-
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
36+
0.6553763233 0.3718546326 0.1060482316 0.02970515856 0.01138701781 0.00581598477 0.002783939731 0.000608903804
37+
0.0006497857711 0.0002059523058 0.0001549920187 6.751967883e-05 6.81848639e-05 0.1486994859 0.2474799758 0.5777749478
38+
0.0006496805159 0.02084846695 0.2290696129 0.0001899983795 0.0007838563723 0.05601289199 0.000954528403 0.001924162104
39+
0.008251257842 3.838671916e-05 0.0001495580881 0.01427918534 8.356377483e-06 4.924467566e-05 0.0002840932475 2.672354704e-05
40+
0.0002319540708 0.001803442705 4.3367585e-05 0.0001092141051 0.0004507103543 2.805215015e-06 6.427565787e-05 0.0006962578537
41+
2.625155107e-06 1.978002297e-05 0.0001120380491 3.068318271e-06 8.609947704e-06 0.0001038493546 5.583452053e-06 2.813694009e-05
42+
0.000133766965 3.156869319e-06 1.70442556e-05 9.543024366e-05 6.940898909e-17 3.079424215e-05 0.2628540872 0.4151679613
43+
0.4734287749 1.504373055e-17 1.80914413e-05 0.02290902394 0.08999334569 0.1872296949 -3.111441765e-18 4.661746851e-08
44+
0.0002922746778 0.001093402715 0.07600364938 -8.358537666e-19 9.0557244e-10 0.002201461467 0.00480883816 0.007653581061
45+
3.529149972e-18 1.429155265e-07 4.184554022e-05 0.0001749553657 0.01211986677 -7.643283181e-20 1.938245309e-08 5.673587943e-05
46+
0.0001770983739 0.001701368868 1.490958532e-20 9.727865903e-09 0.0002140427259 0.0005565639949 0.0007726397762 -3.212008689e-21
47+
3.628029478e-09 5.507557237e-05 0.0002667089393 0.001201261798 -8.12650941e-21 6.293957995e-12 1.976730201e-07 7.909844652e-05
48+
0.0002271288154 -5.930139379e-21 2.935740785e-09 1.304191936e-05 8.272174753e-05 0.0001183046767 1.3450896e-20 2.714294702e-09
49+
1.502274362e-05 2.30864183e-05 0.0001307802993 6.673351334e-21 1.257150212e-10 9.460565154e-06 6.684553392e-05 0.0001114602538
50+
-3.661325222e-21 8.120854925e-10 6.859317863e-06 1.252780177e-05 7.722652807e-05
5151

0 commit comments

Comments
 (0)