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Tests: Update DeePKS UT to make sure it covers some checks. #6480

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Merged
merged 8 commits into from
Sep 15, 2025
Merged

Tests: Update DeePKS UT to make sure it covers some checks. #6480

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93dd8c7
Update DeePKS UT to make sure it covers some checks.
ErjieWu Sep 5, 2025
1930095
Simplify DeePKS UT cases.
ErjieWu Sep 9, 2025
cfc2dee
Merge branch 'develop' into fix
ErjieWu Sep 9, 2025
4763683
Update LCAO_deepks_test.cpp.
ErjieWu Sep 9, 2025
3982338
Add a warning_quit in DeePKS.
ErjieWu Sep 9, 2025
bdb2fd5
Merge branch 'develop' into fix
ErjieWu Sep 11, 2025
14f0018
Merge branch 'develop' into fix
ErjieWu Sep 12, 2025
9157702
Merge branch 'develop' into fix
mohanchen Sep 13, 2025
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5 changes: 5 additions & 0 deletions source/source_lcao/module_deepks/deepks_vdrpre.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -157,6 +157,11 @@ void DeePKS_domain::cal_vdr_precalc(const int nlocal,
int iRx = DeePKS_domain::mapping_R(dR.x);
int iRy = DeePKS_domain::mapping_R(dR.y);
int iRz = DeePKS_domain::mapping_R(dR.z);
// Make sure the index is in range we need to save
if (iRx >= R_size || iRy >= R_size || iRz >= R_size)
{
return; // to next loop
}

for (int iw1 = 0; iw1 < nw1_tot; ++iw1)
{
Expand Down
20 changes: 10 additions & 10 deletions source/source_lcao/module_deepks/test/LCAO_deepks_test.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -299,8 +299,8 @@ void test_deepks<T>::check_vdrpre()
std::vector<torch::Tensor> gevdm;
torch::Tensor vdrpre;
DeePKS_domain::cal_gevdm(ucell.nat, this->ld.inlmax, this->ld.inl2l, this->ld.pdm, gevdm);
// normally use hR to get R_size, here use phialpha[0] only for test case
int R_size = DeePKS_domain::get_R_size<double>(*(this->ld.phialpha[0]));
// normally use hR to get R_size, here use 3 instead for Bravo lattice R in [-1,0,1]
int R_size = 3;
DeePKS_domain::cal_vdr_precalc(PARAM.sys.nlocal,
this->ld.lmaxd,
this->ld.inlmax,
Expand All @@ -317,8 +317,8 @@ void test_deepks<T>::check_vdrpre()
ParaO,
Test_Deepks::GridD,
vdrpre);
// vdrpre is large, we only check the main element in Bravo lattice vector (0, 0, 0)
torch::Tensor vdrpre_sliced = vdrpre.slice(0, 0, 1, 1).slice(1, 0, 1, 1).slice(2, 0, 1, 1);
// vdrpre is large, we only check the main element in Bravo lattice vector (0, 0, 0) and (1, 0, 0)
torch::Tensor vdrpre_sliced = vdrpre.slice(0, 0, 2, 1).slice(1, 0, 1, 1).slice(2, 0, 1, 1);
DeePKS_domain::check_tensor<double>(vdrpre_sliced, "vdr_precalc.dat", 0); // 0 for rank
this->compare_with_ref("vdr_precalc.dat", "vdrpre_ref.dat");
}
Expand Down Expand Up @@ -462,8 +462,8 @@ void test_deepks<T>::compare_with_ref(const std::string f1, const std::string f2
file2 >> word2;
if ((word1[0] - '0' >= 0 && word1[0] - '0' < 10) || word1[0] == '-')
{
double num1 = std::stof(word1);
double num2 = std::stof(word2);
double num1 = std::stod(word1);
double num2 = std::stod(word2);
if (std::abs(num1 - num2) > test_thr)
{
this->failed_check += 1;
Expand All @@ -476,10 +476,10 @@ void test_deepks<T>::compare_with_ref(const std::string f1, const std::string f2
{
std::string word1_str = word1.substr(1, word1.size() - 2);
std::string word2_str = word2.substr(1, word2.size() - 2);
double word1_real = std::stof(word1_str.substr(0, word1_str.find(',')));
double word1_imag = std::stof(word1_str.substr(word1_str.find(',') + 1));
double word2_real = std::stof(word2_str.substr(0, word2_str.find(',')));
double word2_imag = std::stof(word2_str.substr(word2_str.find(',') + 1));
double word1_real = std::stod(word1_str.substr(0, word1_str.find(',')));
double word1_imag = std::stod(word1_str.substr(word1_str.find(',') + 1));
double word2_real = std::stod(word2_str.substr(0, word2_str.find(',')));
double word2_imag = std::stod(word2_str.substr(word2_str.find(',') + 1));
if (std::abs(word1_real - word2_real) > test_thr || std::abs(word1_imag - word2_imag) > test_thr)
{
this->failed_check += 1;
Expand Down
320 changes: 320 additions & 0 deletions tests/09_DeePKS/100_NO_GO_deepks_UT/vdrpre_ref.dat
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Large diffs are not rendered by default.

2 changes: 1 addition & 1 deletion tests/09_DeePKS/100_NO_KP_deepks_UT/E_delta_bands_ref.dat
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Original file line number Diff line number Diff line change
@@ -1 +1 @@
0.01100090181
0.009257867568
2 changes: 1 addition & 1 deletion tests/09_DeePKS/100_NO_KP_deepks_UT/E_delta_ref.dat
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@@ -1 +1 @@
-0.1889355556
-0.1952717649
6 changes: 3 additions & 3 deletions tests/09_DeePKS/100_NO_KP_deepks_UT/F_delta_ref.dat
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Original file line number Diff line number Diff line change
@@ -1,3 +1,3 @@
0.001927511403 0.002216346196 0.001021128399
-0.00185327459 -0.0009686234405 0.0005694745218
-7.42368129e-05 -0.001247722756 -0.001590602921
-0.001709090325 0.0001622917658 0.0004020325746
0.001568656699 0.001942216648 -0.0001686357712
0.0001404336263 -0.002104508414 -0.0002333968034
12 changes: 6 additions & 6 deletions tests/09_DeePKS/100_NO_KP_deepks_UT/STRU
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Original file line number Diff line number Diff line change
Expand Up @@ -6,22 +6,22 @@ LATTICE_CONSTANT
1

LATTICE_VECTORS
15 0 0
0 15 0
0 0 15
10 0 0
0 10 0
0 0 10

ATOMIC_POSITIONS
Direct # Cartesian(Unit is LATTICE_CONSTANT)

O
0.0
1
-0.8820276468984 0.0556117645521 0.5787060818012 1 1 1
-0.3230414703476 0.08341764682815 0.125126470242225 1 1 1
H
0.0
2
-0.7356630073377 0.1707819477768 0.5851375127279 1 1 1
-0.8315809397290 -0.0230736998458 0.4235868438293 1 1 1
-0.10349451100655 0.2561729216652 0.87770626909185 1 1 1
-0.2473714095935 -0.0346105497687 0.63538026574395 1 1 1

NUMERICAL_ORBITAL
../../PP_ORB/O_gga_6au_60Ry_1s1p.orb
Expand Down
90 changes: 45 additions & 45 deletions tests/09_DeePKS/100_NO_KP_deepks_UT/descriptor_ref.dat
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Original file line number Diff line number Diff line change
@@ -1,51 +1,51 @@
O atom_index 1 n_descriptor 117
0.8747069364 0.7986266843 0.4329417772 0.1421801564 0.03320315091 0.003963463477 3.058507716e-05 0.0007248747042
0.001140167362 0.001076650529 0.0006700585764 0.0004017688378 0.0001719323946 0.3517122571 0.3588739302 0.728151527
0.2839746017 0.399603556 0.5360928097 0.1925600905 0.2212596538 0.439193072 0.1078395229 0.1403439522
0.2764594848 0.08505502145 0.09448603327 0.1721566719 0.04713522826 0.05030286063 0.0977536174 0.02920860244
0.03210186872 0.05914163037 0.01356913486 0.01611827756 0.0319538476 0.009182467029 0.01027241259 0.01855737402
0.003920318534 0.004545506154 0.009011839252 0.002379856747 0.002863127943 0.004746052843 0.0006454169253 0.0009156813197
0.001796429942 0.0004373759769 0.0005845981383 0.0008587654036 -1.89181236e-17 -1.899342892e-18 7.798761982e-18 0.05018542266
0.1472413436 -1.944513587e-18 1.183629882e-18 7.610123849e-18 0.01293972648 0.03806964572 -3.069850789e-20 6.025774061e-21
9.31555416e-20 0.0001047824271 0.0005273273373 -2.220421901e-19 4.284966446e-21 5.970111177e-20 0.0007737177674 0.00227214808
-1.81941457e-21 -5.541079751e-23 5.676908831e-22 1.830017298e-07 1.109626981e-05 -6.431997511e-22 7.279915551e-23 3.900861349e-22
1.645573695e-06 7.147327854e-06 -7.948564249e-21 -3.910076599e-21 1.319700344e-20 3.742461773e-05 0.0001111505842 -1.221705934e-20
8.45836114e-22 8.534827517e-21 1.964547171e-05 6.170323484e-05 -6.465997739e-22 -3.464428841e-22 2.441226451e-22 2.214903001e-06
7.3144947e-06 -1.003783204e-21 2.359659731e-22 4.513354355e-22 4.224270918e-06 1.255741634e-05 -1.851938264e-21 2.105328514e-22
1.715131497e-21 7.340680391e-06 2.166200396e-05 -2.991417692e-22 3.755682264e-22 1.099699525e-21 4.699767022e-06 1.439105958e-05
-6.173709542e-22 -1.678716635e-22 1.049549546e-21 3.203892022e-06 9.396557945e-06
0.7989573417 0.8147104547 0.4266473885 0.1427484277 0.0354487597 0.00526329715 0.00103144213 0.001353168425
0.001510125467 0.001497772462 0.0009397754354 0.0006915001939 0.0003774389699 0.08816669641 0.2906868795 0.3383164369
0.3604837531 0.421415676 0.4404239489 0.248900958 0.3368953103 0.3560082671 0.1404608548 0.2082089073
0.2231029214 0.07924984162 0.1291760338 0.1387004736 0.05666591648 0.07485728583 0.07928302268 0.02656374659
0.0444170656 0.04765689881 0.01844158844 0.02444733617 0.02591163863 0.008562333005 0.01413785349 0.01499501722
0.005882966036 0.007060804289 0.007384739983 0.002070866607 0.003833406824 0.003869880611 0.00145615597 0.001548713426
0.001713156828 0.0003820438602 0.0007325886107 0.0009686056908 0.0001112946249 0.0002194783327 0.02945370118 0.1136990816
0.1592488169 6.897964184e-05 0.0001650448355 0.0003543238203 0.0113772513 0.0449605585 4.048867932e-05 0.0001129703752
0.001066254562 0.004071957035 0.0161751642 1.917993859e-05 5.240141803e-05 9.20988689e-05 0.001730973395 0.007059575084
2.119758711e-05 5.910861342e-05 0.0005256999373 0.0008408763476 0.003495977931 1.483071564e-05 4.17660299e-05 0.0003889962811
0.0005214263434 0.002167424272 1.140219085e-05 2.994945027e-05 0.0001319081214 0.0003456826589 0.001438332851 8.91215473e-06
2.371707501e-05 6.817434823e-05 0.0002646143728 0.00109320756 7.007352653e-06 2.0102192e-05 7.122158707e-05 0.0002131803525
0.0008649320967 5.868898585e-06 1.676114085e-05 7.348972313e-05 0.0001762970217 0.0007132264744 5.000131867e-06 1.404349362e-05
6.507172265e-05 0.0001512634541 0.000607715968 4.051907301e-06 1.16308754e-05 5.186237753e-05 0.0001267173574 0.0005087949651
3.417366353e-06 9.421691446e-06 3.867807847e-05 0.0001104775408 0.0004430620522

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

H atom_index 2 n_descriptor 117
0.6360427687 0.3147077698 0.100676169 0.03623449007 0.01353462287 0.004891783702 0.002415617226 0.0006606059752
0.0007949910045 0.0001847042216 0.0001432072344 6.174491084e-05 7.773589114e-05 0.148658227 0.2474700819 0.5777636998
0.0006460571165 0.02084268232 0.2290073484 0.0001898732335 0.0007836388774 0.05599584567 0.0009543183317 0.001923628175
0.008249595837 3.837606799e-05 0.0001495553654 0.01427393432 8.337567842e-06 4.923101371e-05 0.0002840627978 2.671613171e-05
0.0002319363469 0.001802764214 4.33555526e-05 0.0001091978052 0.0004506267667 2.804436623e-06 6.427258311e-05 0.0006960550125
2.624426647e-06 1.977586294e-05 0.0001120290457 3.065411252e-06 8.607558997e-06 0.0001038463162 5.581902825e-06 2.813301087e-05
0.0001337455712 3.155993374e-06 1.704251274e-05 9.542156525e-05 2.747952002e-17 2.838764976e-05 0.2627811563 0.4151685301
0.4733950243 2.910081666e-17 1.74726214e-05 0.02289804816 0.08996837467 0.1872047242 -1.940735882e-18 3.87282068e-08
0.0002921239531 0.001093099328 0.07597326091 -1.672144376e-18 7.122359456e-10 0.002200754115 0.00480750386 0.007652873142
2.07802634e-18 1.120908924e-07 4.182853251e-05 0.0001749068273 0.0121151395 1.728354704e-20 1.525291035e-08 5.67201341e-05
0.0001770710705 0.001700691968 4.647824711e-20 6.443590992e-09 0.0002139833343 0.0005564251484 0.0007724932538 -6.166427087e-20
2.527051734e-09 5.506029065e-05 0.0002667044995 0.001200815533 -1.062589664e-12 -8.784004767e-21 1.976181692e-07 7.909438655e-05
0.0002270830856 2.659550211e-21 2.623614508e-09 1.303830052e-05 8.269317304e-05 0.0001182920077 7.140097431e-21 2.253988038e-09
1.501798561e-05 2.308001184e-05 0.0001307758879 -1.086479967e-10 -2.500446114e-22 9.457940121e-06 6.683516557e-05 0.0001114420821
2.979260612e-21 6.456854642e-10 6.857414615e-06 1.252683275e-05 7.722410298e-05
0.5455607126 0.3370188505 0.1382337871 0.04484861198 0.0215649922 0.009907118932 0.006343838779 0.003230734119
0.002176458953 0.001245803461 0.0009530138075 0.0006644330336 0.0005595909147 0.0234462422 0.07421227145 0.3094612574
0.006674533745 0.01836743947 0.1402609112 0.002172746777 0.007055392654 0.05173148119 0.0009440747994 0.003585555128
0.02535261285 0.0003330085208 0.00225944692 0.01664455552 0.0001971692327 0.001530532072 0.011277269 0.0001456922647
0.001042318511 0.007374211395 9.791728882e-05 0.0006808210393 0.004706043911 7.014345027e-05 0.0004606555662 0.003160778283
5.749258844e-05 0.0003360588832 0.002247204904 4.865642851e-05 0.000260924644 0.001696413184 4.214300413e-05 0.0002135063323
0.001346343996 3.669141971e-05 0.0001815442488 0.001117189407 0.004488593381 0.01479637855 0.07639217319 0.1419408818
0.3955740535 0.001823478133 0.002640366745 0.01300993817 0.05041715951 0.1314223086 0.0006230216707 0.001041148924
0.007198943271 0.01858036485 0.0466339433 0.0002312746461 0.0005330574466 0.002601341838 0.009048263794 0.026913727
0.0001178215569 0.0002832625703 0.0008542873389 0.005698972434 0.01860010427 0.0001217806213 0.0001778612659 0.0004263694387
0.003802937969 0.01200074854 8.907539518e-05 0.0001321417896 0.0002832910076 0.002481560228 0.007524681642 5.837901173e-05
0.0001013480583 0.0002192504183 0.001618429111 0.004770946647 3.980378735e-05 8.355762235e-05 0.0001855145667 0.001117225162
0.003212337533 3.344739439e-05 7.035515483e-05 0.0001587009342 0.0008347425984 0.002298970039 3.142467711e-05 5.771901997e-05
0.0001331386594 0.0006619555141 0.001741914491 2.713341805e-05 4.915384931e-05 0.0001132265365 0.0005491737757 0.001397593711
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12 changes: 6 additions & 6 deletions tests/09_DeePKS/100_NO_KP_deepks_UT/dm_0
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12 changes: 6 additions & 6 deletions tests/09_DeePKS/100_NO_KP_deepks_UT/dm_1
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Original file line number Diff line number Diff line change
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