Skip to content

Commit 93dd8c7

Browse files
ErjieWuErjieWu
committed
Update DeePKS UT to make sure it covers some checks.
1 parent 5b37f29 commit 93dd8c7

32 files changed

+18023
-7650
lines changed

‎source/source_lcao/module_deepks/deepks_vdrpre.cpp‎

Lines changed: 5 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -157,6 +157,11 @@ void DeePKS_domain::cal_vdr_precalc(const int nlocal,
157157
int iRx = DeePKS_domain::mapping_R(dR.x);
158158
int iRy = DeePKS_domain::mapping_R(dR.y);
159159
int iRz = DeePKS_domain::mapping_R(dR.z);
160+
// Make sure the index is in range we need to save
161+
if (iRx >= R_size || iRy >= R_size || iRz >= R_size)
162+
{
163+
return; // to next loop
164+
}
160165

161166
for (int iw1 = 0; iw1 < nw1_tot; ++iw1)
162167
{

‎source/source_lcao/module_deepks/test/LCAO_deepks_test.cpp‎

Lines changed: 10 additions & 10 deletions
Original file line numberDiff line numberDiff line change
@@ -299,8 +299,8 @@ void test_deepks<T>::check_vdrpre()
299299
std::vector<torch::Tensor> gevdm;
300300
torch::Tensor vdrpre;
301301
DeePKS_domain::cal_gevdm(ucell.nat, this->ld.inlmax, this->ld.inl2l, this->ld.pdm, gevdm);
302-
// normally use hR to get R_size, here use phialpha[0] only for test case
303-
int R_size = DeePKS_domain::get_R_size<double>(*(this->ld.phialpha[0]));
302+
// normally use hR to get R_size, here use 3 instead for Bravo lattice R in [-1,0,1]
303+
int R_size = 3;
304304
DeePKS_domain::cal_vdr_precalc(PARAM.sys.nlocal,
305305
this->ld.lmaxd,
306306
this->ld.inlmax,
@@ -317,8 +317,8 @@ void test_deepks<T>::check_vdrpre()
317317
ParaO,
318318
Test_Deepks::GridD,
319319
vdrpre);
320-
// vdrpre is large, we only check the main element in Bravo lattice vector (0, 0, 0)
321-
torch::Tensor vdrpre_sliced = vdrpre.slice(0, 0, 1, 1).slice(1, 0, 1, 1).slice(2, 0, 1, 1);
320+
// vdrpre is large, we only check the main element in Bravo lattice vector (0, 0, 0) and (1, 0, 0)
321+
torch::Tensor vdrpre_sliced = vdrpre.slice(0, 0, 2, 1).slice(1, 0, 1, 1).slice(2, 0, 1, 1);
322322
DeePKS_domain::check_tensor<double>(vdrpre_sliced, "vdr_precalc.dat", 0); // 0 for rank
323323
this->compare_with_ref("vdr_precalc.dat", "vdrpre_ref.dat");
324324
}
@@ -462,8 +462,8 @@ void test_deepks<T>::compare_with_ref(const std::string f1, const std::string f2
462462
file2 >> word2;
463463
if ((word1[0] - '0' >= 0 && word1[0] - '0' < 10) || word1[0] == '-')
464464
{
465-
double num1 = std::stof(word1);
466-
double num2 = std::stof(word2);
465+
double num1 = std::stod(word1);
466+
double num2 = std::stod(word2);
467467
if (std::abs(num1 - num2) > test_thr)
468468
{
469469
this->failed_check += 1;
@@ -476,10 +476,10 @@ void test_deepks<T>::compare_with_ref(const std::string f1, const std::string f2
476476
{
477477
std::string word1_str = word1.substr(1, word1.size() - 2);
478478
std::string word2_str = word2.substr(1, word2.size() - 2);
479-
double word1_real = std::stof(word1_str.substr(0, word1_str.find(',')));
480-
double word1_imag = std::stof(word1_str.substr(word1_str.find(',') + 1));
481-
double word2_real = std::stof(word2_str.substr(0, word2_str.find(',')));
482-
double word2_imag = std::stof(word2_str.substr(word2_str.find(',') + 1));
479+
double word1_real = std::stod(word1_str.substr(0, word1_str.find(',')));
480+
double word1_imag = std::stod(word1_str.substr(word1_str.find(',') + 1));
481+
double word2_real = std::stod(word2_str.substr(0, word2_str.find(',')));
482+
double word2_imag = std::stod(word2_str.substr(word2_str.find(',') + 1));
483483
if (std::abs(word1_real - word2_real) > test_thr || std::abs(word1_imag - word2_imag) > test_thr)
484484
{
485485
this->failed_check += 1;

‎tests/09_DeePKS/100_NO_GO_deepks_UT/vdrpre_ref.dat‎

Lines changed: 320 additions & 0 deletions
Large diffs are not rendered by default.

‎tests/09_DeePKS/100_NO_KP_deepks_UT/E_delta_bands_ref.dat‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1 +1 @@
1-
0.01100090181
1+
0.009257867568

‎tests/09_DeePKS/100_NO_KP_deepks_UT/E_delta_ref.dat‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1 +1 @@
1-
-0.1889355556
1+
-0.1952717649

‎tests/09_DeePKS/100_NO_KP_deepks_UT/F_delta_ref.dat‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -1,3 +1,3 @@
1-
0.001927511403 0.002216346196 0.001021128399
2-
-0.00185327459 -0.0009686234405 0.0005694745218
3-
-7.42368129e-05 -0.001247722756 -0.001590602921
1+
-0.001709090325 0.0001622917658 0.0004020325746
2+
0.001568656699 0.001942216648 -0.0001686357712
3+
0.0001404336263 -0.002104508414 -0.0002333968034

‎tests/09_DeePKS/100_NO_KP_deepks_UT/STRU‎

Lines changed: 6 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -6,22 +6,22 @@ LATTICE_CONSTANT
66
1
77

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

1313
ATOMIC_POSITIONS
1414
Direct # Cartesian(Unit is LATTICE_CONSTANT)
1515

1616
O
1717
0.0
1818
1
19-
-0.8820276468984 0.0556117645521 0.5787060818012 1 1 1
19+
-0.3230414703476 0.08341764682815 0.125126470242225 1 1 1
2020
H
2121
0.0
2222
2
23-
-0.7356630073377 0.1707819477768 0.5851375127279 1 1 1
24-
-0.8315809397290 -0.0230736998458 0.4235868438293 1 1 1
23+
-0.10349451100655 0.2561729216652 0.87770626909185 1 1 1
24+
-0.2473714095935 -0.0346105497687 0.63538026574395 1 1 1
2525

2626
NUMERICAL_ORBITAL
2727
../../PP_ORB/O_gga_6au_60Ry_1s1p.orb

‎tests/09_DeePKS/100_NO_KP_deepks_UT/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-
0.8747069364 0.7986266843 0.4329417772 0.1421801564 0.03320315091 0.003963463477 3.058507716e-05 0.0007248747042
3-
0.001140167362 0.001076650529 0.0006700585764 0.0004017688378 0.0001719323946 0.3517122571 0.3588739302 0.728151527
4-
0.2839746017 0.399603556 0.5360928097 0.1925600905 0.2212596538 0.439193072 0.1078395229 0.1403439522
5-
0.2764594848 0.08505502145 0.09448603327 0.1721566719 0.04713522826 0.05030286063 0.0977536174 0.02920860244
6-
0.03210186872 0.05914163037 0.01356913486 0.01611827756 0.0319538476 0.009182467029 0.01027241259 0.01855737402
7-
0.003920318534 0.004545506154 0.009011839252 0.002379856747 0.002863127943 0.004746052843 0.0006454169253 0.0009156813197
8-
0.001796429942 0.0004373759769 0.0005845981383 0.0008587654036 -1.89181236e-17 -1.899342892e-18 7.798761982e-18 0.05018542266
9-
0.1472413436 -1.944513587e-18 1.183629882e-18 7.610123849e-18 0.01293972648 0.03806964572 -3.069850789e-20 6.025774061e-21
10-
9.31555416e-20 0.0001047824271 0.0005273273373 -2.220421901e-19 4.284966446e-21 5.970111177e-20 0.0007737177674 0.00227214808
11-
-1.81941457e-21 -5.541079751e-23 5.676908831e-22 1.830017298e-07 1.109626981e-05 -6.431997511e-22 7.279915551e-23 3.900861349e-22
12-
1.645573695e-06 7.147327854e-06 -7.948564249e-21 -3.910076599e-21 1.319700344e-20 3.742461773e-05 0.0001111505842 -1.221705934e-20
13-
8.45836114e-22 8.534827517e-21 1.964547171e-05 6.170323484e-05 -6.465997739e-22 -3.464428841e-22 2.441226451e-22 2.214903001e-06
14-
7.3144947e-06 -1.003783204e-21 2.359659731e-22 4.513354355e-22 4.224270918e-06 1.255741634e-05 -1.851938264e-21 2.105328514e-22
15-
1.715131497e-21 7.340680391e-06 2.166200396e-05 -2.991417692e-22 3.755682264e-22 1.099699525e-21 4.699767022e-06 1.439105958e-05
16-
-6.173709542e-22 -1.678716635e-22 1.049549546e-21 3.203892022e-06 9.396557945e-06
2+
0.7989573417 0.8147104547 0.4266473885 0.1427484277 0.0354487597 0.00526329715 0.00103144213 0.001353168425
3+
0.001510125467 0.001497772462 0.0009397754354 0.0006915001939 0.0003774389699 0.08816669641 0.2906868795 0.3383164369
4+
0.3604837531 0.421415676 0.4404239489 0.248900958 0.3368953103 0.3560082671 0.1404608548 0.2082089073
5+
0.2231029214 0.07924984162 0.1291760338 0.1387004736 0.05666591648 0.07485728583 0.07928302268 0.02656374659
6+
0.0444170656 0.04765689881 0.01844158844 0.02444733617 0.02591163863 0.008562333005 0.01413785349 0.01499501722
7+
0.005882966036 0.007060804289 0.007384739983 0.002070866607 0.003833406824 0.003869880611 0.00145615597 0.001548713426
8+
0.001713156828 0.0003820438602 0.0007325886107 0.0009686056908 0.0001112946249 0.0002194783327 0.02945370118 0.1136990816
9+
0.1592488169 6.897964184e-05 0.0001650448355 0.0003543238203 0.0113772513 0.0449605585 4.048867932e-05 0.0001129703752
10+
0.001066254562 0.004071957035 0.0161751642 1.917993859e-05 5.240141803e-05 9.20988689e-05 0.001730973395 0.007059575084
11+
2.119758711e-05 5.910861342e-05 0.0005256999373 0.0008408763476 0.003495977931 1.483071564e-05 4.17660299e-05 0.0003889962811
12+
0.0005214263434 0.002167424272 1.140219085e-05 2.994945027e-05 0.0001319081214 0.0003456826589 0.001438332851 8.91215473e-06
13+
2.371707501e-05 6.817434823e-05 0.0002646143728 0.00109320756 7.007352653e-06 2.0102192e-05 7.122158707e-05 0.0002131803525
14+
0.0008649320967 5.868898585e-06 1.676114085e-05 7.348972313e-05 0.0001762970217 0.0007132264744 5.000131867e-06 1.404349362e-05
15+
6.507172265e-05 0.0001512634541 0.000607715968 4.051907301e-06 1.16308754e-05 5.186237753e-05 0.0001267173574 0.0005087949651
16+
3.417366353e-06 9.421691446e-06 3.867807847e-05 0.0001104775408 0.0004430620522
1717

1818
H atom_index 1 n_descriptor 117
19-
0.7905873233 0.5751703182 0.1141390313 0.002727157511 0.004696504788 0.01080141063 0.00351131015 0.0002315761012
20-
0.0001022589333 0.0004074847207 0.0001964434756 6.272944592e-05 3.175535408e-05 0.1265143491 0.1409002424 0.5920456415
21-
0.01339566066 0.01559959623 0.2106976575 0.0006468336601 0.001242066823 0.04689743166 0.0007814840097 0.001580353171
22-
0.01043749179 0.0001109398966 0.000113520286 0.01214728584 3.770287754e-05 0.0001228289147 0.0008772123797 1.13957486e-05
23-
0.0001282808725 0.001752046463 2.403298147e-05 4.634146604e-05 0.0002125282797 6.818540913e-06 4.926961408e-05 0.000751780829
24-
2.29436221e-06 1.62432523e-05 0.0001138947886 7.378205581e-06 9.806490396e-06 8.604458141e-05 6.624155928e-06 1.569791848e-05
25-
9.415085939e-05 3.773212254e-06 1.60669537e-05 9.524414852e-05 9.651629414e-17 0.009890255057 0.2297483509 0.2614908003
26-
0.4438869551 1.417241343e-17 0.0006576121071 0.04081335117 0.07570469847 0.1810844162 1.12062472e-18 5.609368194e-06
27-
0.0001322729213 0.000175488595 0.06984845272 2.319014788e-19 3.715336689e-07 0.00231172776 0.004872069471 0.00503799982
28-
1.691860037e-19 1.917820775e-06 2.416923376e-05 0.0001862087475 0.01375996914 2.65857723e-20 6.727879173e-06 9.130938256e-05
29-
0.0002984620525 0.0005836134274 -6.537721491e-20 9.49212791e-06 0.0001452635124 0.0002787415756 0.001284577569 4.097569663e-20
30-
5.593711046e-06 8.675954608e-05 0.0001644529322 0.0006975417233 1.254990756e-20 1.860770935e-07 2.266295686e-06 7.382471965e-05
31-
0.0004578547372 6.34108509e-22 6.606139539e-07 8.530474034e-06 4.382394445e-05 8.368642682e-05 8.422849462e-22 4.33047291e-09
32-
2.642604497e-06 2.309344869e-05 7.643252217e-05 5.944281415e-21 9.505174582e-07 1.277449479e-05 4.889142721e-05 8.982938084e-05
33-
-4.536769939e-21 5.63895426e-07 7.586805704e-06 2.34399444e-05 5.65300614e-05
19+
0.4467080428 0.1606286033 0.2039365381 0.02479771111 0.006404769839 0.006287216962 0.004202106397 0.0004231722404
20+
0.00123279222 0.0003035807721 0.0002850708524 0.0001224391629 0.000218219438 0.05060581282 0.2208979892 0.4190210053
21+
0.002394762846 0.01954651685 0.117776855 0.001086464601 0.001385488792 0.03730445741 0.0004537228292 0.0006744573989
22+
0.002755401694 0.0004397885352 0.0006369765538 0.004767391323 0.0003066843527 0.0004527505994 0.0008261912775 0.0002463105028
23+
0.0006834358009 0.001955256765 0.0001716733354 0.0004416108275 0.001194096141 0.0001266044277 0.0002539480901 0.0003012000271
24+
8.582624972e-05 0.000145597608 0.0002415882805 7.13349465e-05 0.0001243156581 0.0002081482505 7.70410175e-05 0.0001666361596
25+
0.0001855478519 6.506514272e-05 0.000150194868 0.0001626336488 0.001027579155 0.09098232194 0.1480444942 0.163610139
26+
0.4890497531 0.0002455074546 0.0008631757397 0.001347747173 0.0056067623 0.1431332155 0.0003974807725 0.0005622715274
27+
0.002372510016 0.002708289802 0.01854271615 3.414338105e-05 0.0001709823768 0.0004291149158 0.000728432698 0.008072572992
28+
0.0001976449641 0.0003971099095 0.0007137828723 0.0007511832371 0.003499843364 0.0001478592474 0.0004528141526 0.0005075625949
29+
0.0005394892665 0.001246956931 7.564486574e-05 0.0002117526842 0.0002562508785 0.0004068535252 0.002892491112 4.384424994e-05
30+
0.0001246691986 0.0001732579004 0.0002780132446 0.0008360571147 3.762015586e-05 8.900200397e-05 0.0001432419869 0.0001684284183
31+
0.0002343146996 3.550360238e-05 6.727678118e-05 0.0001088881453 0.0001308852045 0.0001909040412 3.454389562e-05 7.90868806e-05
32+
0.0001110527546 0.0001181648567 0.0001942521248 2.752224043e-05 6.705024017e-05 9.073773556e-05 0.0001174113697 0.0002239405597
33+
2.220694865e-05 5.476227155e-05 7.433369708e-05 9.654248364e-05 0.0001685691924
3434

3535
H atom_index 2 n_descriptor 117
36-
0.6360427687 0.3147077698 0.100676169 0.03623449007 0.01353462287 0.004891783702 0.002415617226 0.0006606059752
37-
0.0007949910045 0.0001847042216 0.0001432072344 6.174491084e-05 7.773589114e-05 0.148658227 0.2474700819 0.5777636998
38-
0.0006460571165 0.02084268232 0.2290073484 0.0001898732335 0.0007836388774 0.05599584567 0.0009543183317 0.001923628175
39-
0.008249595837 3.837606799e-05 0.0001495553654 0.01427393432 8.337567842e-06 4.923101371e-05 0.0002840627978 2.671613171e-05
40-
0.0002319363469 0.001802764214 4.33555526e-05 0.0001091978052 0.0004506267667 2.804436623e-06 6.427258311e-05 0.0006960550125
41-
2.624426647e-06 1.977586294e-05 0.0001120290457 3.065411252e-06 8.607558997e-06 0.0001038463162 5.581902825e-06 2.813301087e-05
42-
0.0001337455712 3.155993374e-06 1.704251274e-05 9.542156525e-05 2.747952002e-17 2.838764976e-05 0.2627811563 0.4151685301
43-
0.4733950243 2.910081666e-17 1.74726214e-05 0.02289804816 0.08996837467 0.1872047242 -1.940735882e-18 3.87282068e-08
44-
0.0002921239531 0.001093099328 0.07597326091 -1.672144376e-18 7.122359456e-10 0.002200754115 0.00480750386 0.007652873142
45-
2.07802634e-18 1.120908924e-07 4.182853251e-05 0.0001749068273 0.0121151395 1.728354704e-20 1.525291035e-08 5.67201341e-05
46-
0.0001770710705 0.001700691968 4.647824711e-20 6.443590992e-09 0.0002139833343 0.0005564251484 0.0007724932538 -6.166427087e-20
47-
2.527051734e-09 5.506029065e-05 0.0002667044995 0.001200815533 -1.062589664e-12 -8.784004767e-21 1.976181692e-07 7.909438655e-05
48-
0.0002270830856 2.659550211e-21 2.623614508e-09 1.303830052e-05 8.269317304e-05 0.0001182920077 7.140097431e-21 2.253988038e-09
49-
1.501798561e-05 2.308001184e-05 0.0001307758879 -1.086479967e-10 -2.500446114e-22 9.457940121e-06 6.683516557e-05 0.0001114420821
50-
2.979260612e-21 6.456854642e-10 6.857414615e-06 1.252683275e-05 7.722410298e-05
36+
0.5455607126 0.3370188505 0.1382337871 0.04484861198 0.0215649922 0.009907118932 0.006343838779 0.003230734119
37+
0.002176458953 0.001245803461 0.0009530138075 0.0006644330336 0.0005595909147 0.0234462422 0.07421227145 0.3094612574
38+
0.006674533745 0.01836743947 0.1402609112 0.002172746777 0.007055392654 0.05173148119 0.0009440747994 0.003585555128
39+
0.02535261285 0.0003330085208 0.00225944692 0.01664455552 0.0001971692327 0.001530532072 0.011277269 0.0001456922647
40+
0.001042318511 0.007374211395 9.791728882e-05 0.0006808210393 0.004706043911 7.014345027e-05 0.0004606555662 0.003160778283
41+
5.749258844e-05 0.0003360588832 0.002247204904 4.865642851e-05 0.000260924644 0.001696413184 4.214300413e-05 0.0002135063323
42+
0.001346343996 3.669141971e-05 0.0001815442488 0.001117189407 0.004488593381 0.01479637855 0.07639217319 0.1419408818
43+
0.3955740535 0.001823478133 0.002640366745 0.01300993817 0.05041715951 0.1314223086 0.0006230216707 0.001041148924
44+
0.007198943271 0.01858036485 0.0466339433 0.0002312746461 0.0005330574466 0.002601341838 0.009048263794 0.026913727
45+
0.0001178215569 0.0002832625703 0.0008542873389 0.005698972434 0.01860010427 0.0001217806213 0.0001778612659 0.0004263694387
46+
0.003802937969 0.01200074854 8.907539518e-05 0.0001321417896 0.0002832910076 0.002481560228 0.007524681642 5.837901173e-05
47+
0.0001013480583 0.0002192504183 0.001618429111 0.004770946647 3.980378735e-05 8.355762235e-05 0.0001855145667 0.001117225162
48+
0.003212337533 3.344739439e-05 7.035515483e-05 0.0001587009342 0.0008347425984 0.002298970039 3.142467711e-05 5.771901997e-05
49+
0.0001331386594 0.0006619555141 0.001741914491 2.713341805e-05 4.915384931e-05 0.0001132265365 0.0005491737757 0.001397593711
50+
2.296203117e-05 4.177112023e-05 9.693174873e-05 0.0004656097738 0.001162690931
5151

‎tests/09_DeePKS/100_NO_KP_deepks_UT/dm_0‎

Lines changed: 6 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -1,6 +1,6 @@
1-
(2.275e-01,0.000e+00) (2.183e-02,0.000e+00) (2.712e-02,0.000e+00) (4.020e-03,0.000e+00) (-1.301e-02,0.000e+00) (-1.347e-02,0.000e+00)
2-
(2.183e-02,0.000e+00) (1.402e-01,0.000e+00) (-2.720e-02,0.000e+00) (4.121e-02,0.000e+00) (2.115e-03,0.000e+00) (-7.348e-02,0.000e+00)
3-
(2.712e-02,0.000e+00) (-2.720e-02,0.000e+00) (1.420e-01,0.000e+00) (-3.999e-02,0.000e+00) (-6.832e-02,0.000e+00) (-2.481e-02,0.000e+00)
4-
(4.020e-03,0.000e+00) (4.121e-02,0.000e+00) (-3.999e-02,0.000e+00) (1.610e-01,0.000e+00) (-5.312e-02,0.000e+00) (3.660e-02,0.000e+00)
5-
(-1.301e-02,0.000e+00) (2.115e-03,0.000e+00) (-6.832e-02,0.000e+00) (-5.312e-02,0.000e+00) (6.813e-02,0.000e+00) (-5.746e-03,0.000e+00)
6-
(-1.347e-02,0.000e+00) (-7.348e-02,0.000e+00) (-2.481e-02,0.000e+00) (3.660e-02,0.000e+00) (-5.746e-03,0.000e+00) (6.682e-02,0.000e+00)
1+
(2.238e-01,-1.355e-20) (5.098e-03,2.632e-03) (7.586e-03,-2.186e-03) (4.315e-03,-2.024e-03) (-1.329e-03,1.013e-02) (-3.376e-03,8.945e-03)
2+
(5.098e-03,-2.632e-03) (1.238e-01,0.000e+00) (-2.064e-02,3.420e-02) (-1.097e-02,-2.711e-03) (6.743e-05,4.131e-02) (4.239e-02,3.303e-02)
3+
(7.586e-03,2.186e-03) (-2.064e-02,-3.420e-02) (1.580e-01,-3.469e-18) (-9.144e-03,2.450e-03) (-4.588e-03,5.395e-02) (-3.210e-02,-1.488e-02)
4+
(4.315e-03,2.024e-03) (-1.097e-02,2.711e-03) (-9.144e-03,-2.450e-03) (1.732e-01,0.000e+00) (-5.538e-03,4.401e-02) (3.619e-03,-3.993e-02)
5+
(-1.329e-03,-1.013e-02) (6.743e-05,-4.131e-02) (-4.588e-03,-5.395e-02) (-5.538e-03,-4.401e-02) (7.861e-02,0.000e+00) (3.741e-02,6.338e-03)
6+
(-3.376e-03,-8.945e-03) (4.239e-02,-3.303e-02) (-3.210e-02,1.488e-02) (3.619e-03,3.993e-02) (3.741e-02,-6.338e-03) (9.321e-02,-6.939e-18)

‎tests/09_DeePKS/100_NO_KP_deepks_UT/dm_1‎

Lines changed: 6 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -1,6 +1,6 @@
1-
(2.275e-01,0.000e+00) (2.183e-02,0.000e+00) (2.712e-02,0.000e+00) (4.020e-03,0.000e+00) (-1.301e-02,0.000e+00) (-1.347e-02,0.000e+00)
2-
(2.183e-02,0.000e+00) (1.402e-01,0.000e+00) (-2.720e-02,0.000e+00) (4.121e-02,0.000e+00) (2.115e-03,0.000e+00) (-7.348e-02,0.000e+00)
3-
(2.712e-02,0.000e+00) (-2.720e-02,0.000e+00) (1.420e-01,0.000e+00) (-3.999e-02,0.000e+00) (-6.832e-02,0.000e+00) (-2.481e-02,0.000e+00)
4-
(4.020e-03,0.000e+00) (4.121e-02,0.000e+00) (-3.999e-02,0.000e+00) (1.610e-01,0.000e+00) (-5.312e-02,0.000e+00) (3.660e-02,0.000e+00)
5-
(-1.301e-02,0.000e+00) (2.115e-03,0.000e+00) (-6.832e-02,0.000e+00) (-5.312e-02,0.000e+00) (6.813e-02,0.000e+00) (-5.746e-03,0.000e+00)
6-
(-1.347e-02,0.000e+00) (-7.348e-02,0.000e+00) (-2.481e-02,0.000e+00) (3.660e-02,0.000e+00) (-5.746e-03,0.000e+00) (6.682e-02,0.000e+00)
1+
(2.238e-01,-1.355e-20) (4.983e-03,2.765e-03) (7.827e-03,-2.447e-03) (4.101e-03,-1.915e-03) (-1.276e-03,1.003e-02) (-3.268e-03,8.676e-03)
2+
(4.983e-03,-2.765e-03) (1.245e-01,0.000e+00) (-2.116e-02,3.606e-02) (-1.041e-02,-3.838e-03) (6.115e-04,4.073e-02) (4.359e-02,3.460e-02)
3+
(7.827e-03,2.447e-03) (-2.116e-02,-3.606e-02) (1.558e-01,0.000e+00) (-9.585e-03,2.077e-03) (-6.130e-03,5.604e-02) (-3.258e-02,-1.451e-02)
4+
(4.101e-03,1.915e-03) (-1.041e-02,3.838e-03) (-9.585e-03,-2.077e-03) (1.736e-01,1.388e-17) (-4.854e-03,4.307e-02) (4.437e-03,-3.962e-02)
5+
(-1.276e-03,-1.003e-02) (6.115e-04,-4.073e-02) (-6.130e-03,-5.604e-02) (-4.854e-03,-4.307e-02) (7.832e-02,8.674e-19) (3.640e-02,6.451e-03)
6+
(-3.268e-03,-8.676e-03) (4.359e-02,-3.460e-02) (-3.258e-02,1.451e-02) (4.437e-03,3.962e-02) (3.640e-02,-6.451e-03) (9.092e-02,0.000e+00)

0 commit comments

Comments
 (0)