From 93dd8c73b0caee15a47e18e39048bfe73c33b480 Mon Sep 17 00:00:00 2001 From: ErjieWu Date: Fri, 5 Sep 2025 13:01:35 +0800 Subject: [PATCH 1/4] Update DeePKS UT to make sure it covers some checks. --- .../module_deepks/deepks_vdrpre.cpp | 5 + .../module_deepks/test/LCAO_deepks_test.cpp | 20 +- .../100_NO_GO_deepks_UT/vdrpre_ref.dat | 320 + .../100_NO_KP_deepks_UT/E_delta_bands_ref.dat | 2 +- .../100_NO_KP_deepks_UT/E_delta_ref.dat | 2 +- .../100_NO_KP_deepks_UT/F_delta_ref.dat | 6 +- tests/09_DeePKS/100_NO_KP_deepks_UT/STRU | 12 +- .../100_NO_KP_deepks_UT/descriptor_ref.dat | 90 +- tests/09_DeePKS/100_NO_KP_deepks_UT/dm_0 | 12 +- tests/09_DeePKS/100_NO_KP_deepks_UT/dm_1 | 12 +- tests/09_DeePKS/100_NO_KP_deepks_UT/dm_2 | 12 +- tests/09_DeePKS/100_NO_KP_deepks_UT/dm_3 | 12 +- tests/09_DeePKS/100_NO_KP_deepks_UT/dm_4 | 12 +- tests/09_DeePKS/100_NO_KP_deepks_UT/dm_5 | 12 +- tests/09_DeePKS/100_NO_KP_deepks_UT/dm_6 | 12 +- tests/09_DeePKS/100_NO_KP_deepks_UT/dm_7 | 12 +- tests/09_DeePKS/100_NO_KP_deepks_UT/dm_8 | 12 +- .../100_NO_KP_deepks_UT/dphialpha_x_ref.dat | 2971 +++++++- .../100_NO_KP_deepks_UT/dphialpha_y_ref.dat | 2967 +++++++- .../100_NO_KP_deepks_UT/dphialpha_z_ref.dat | 2971 +++++++- .../100_NO_KP_deepks_UT/gdmepsl_ref.dat | 4212 +++++------ .../100_NO_KP_deepks_UT/gdmx_ref.dat | 6318 ++++++++--------- .../100_NO_KP_deepks_UT/gedm_ref.dat | 28 +- .../100_NO_KP_deepks_UT/gvepsl_ref.dat | 36 +- .../09_DeePKS/100_NO_KP_deepks_UT/gvx_ref.dat | 54 +- .../100_NO_KP_deepks_UT/o_delta_ref.dat | 18 +- .../100_NO_KP_deepks_UT/orbpre_ref.dat | 54 +- .../09_DeePKS/100_NO_KP_deepks_UT/pdm_ref.dat | 234 +- .../100_NO_KP_deepks_UT/phialpha_ref.dat | 2971 +++++++- .../100_NO_KP_deepks_UT/stress_delta_ref.dat | 6 +- .../100_NO_KP_deepks_UT/vdpre_ref.dat | 1944 ++--- .../100_NO_KP_deepks_UT/vdrpre_ref.dat | 324 +- 32 files changed, 18023 insertions(+), 7650 deletions(-) diff --git a/source/source_lcao/module_deepks/deepks_vdrpre.cpp b/source/source_lcao/module_deepks/deepks_vdrpre.cpp index 8a9d15c3323..6a550158aea 100644 --- a/source/source_lcao/module_deepks/deepks_vdrpre.cpp +++ b/source/source_lcao/module_deepks/deepks_vdrpre.cpp @@ -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) { diff --git a/source/source_lcao/module_deepks/test/LCAO_deepks_test.cpp b/source/source_lcao/module_deepks/test/LCAO_deepks_test.cpp index 82a963c65d2..81b14f25bdd 100644 --- a/source/source_lcao/module_deepks/test/LCAO_deepks_test.cpp +++ b/source/source_lcao/module_deepks/test/LCAO_deepks_test.cpp @@ -299,8 +299,8 @@ void test_deepks::check_vdrpre() std::vector 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(*(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, @@ -317,8 +317,8 @@ void test_deepks::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(vdrpre_sliced, "vdr_precalc.dat", 0); // 0 for rank this->compare_with_ref("vdr_precalc.dat", "vdrpre_ref.dat"); } @@ -462,8 +462,8 @@ void test_deepks::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; @@ -476,10 +476,10 @@ void test_deepks::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; diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/vdrpre_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/vdrpre_ref.dat index 974bec83c46..ad69176943b 100644 --- a/tests/09_DeePKS/100_NO_GO_deepks_UT/vdrpre_ref.dat +++ b/tests/09_DeePKS/100_NO_GO_deepks_UT/vdrpre_ref.dat @@ -318,3 +318,323 @@ 0.1728489752 0.005025460494 0.001870168735 6.80023261e-06 0.0004875037629 0.0002533280534 5.054186489e-05 3.207028623e-05 4.953201803e-05 4.977919565e-05 3.412306679e-05 2.341946529e-05 2.055272272e-05 0.02342329467 0.06637355951 0.2059320716 2.962882065e-05 2.342526399e-05 0.0001019749993 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b/tests/09_DeePKS/100_NO_KP_deepks_UT/E_delta_bands_ref.dat index c544e745e97..9f6533dff76 100644 --- a/tests/09_DeePKS/100_NO_KP_deepks_UT/E_delta_bands_ref.dat +++ b/tests/09_DeePKS/100_NO_KP_deepks_UT/E_delta_bands_ref.dat @@ -1 +1 @@ -0.01100090181 +0.009257867568 diff --git a/tests/09_DeePKS/100_NO_KP_deepks_UT/E_delta_ref.dat b/tests/09_DeePKS/100_NO_KP_deepks_UT/E_delta_ref.dat index eb519534b8d..1216e9171f9 100644 --- a/tests/09_DeePKS/100_NO_KP_deepks_UT/E_delta_ref.dat +++ b/tests/09_DeePKS/100_NO_KP_deepks_UT/E_delta_ref.dat @@ -1 +1 @@ --0.1889355556 +-0.1952717649 diff --git a/tests/09_DeePKS/100_NO_KP_deepks_UT/F_delta_ref.dat b/tests/09_DeePKS/100_NO_KP_deepks_UT/F_delta_ref.dat index b522d7c8e36..e3b98079bf9 100644 --- a/tests/09_DeePKS/100_NO_KP_deepks_UT/F_delta_ref.dat +++ b/tests/09_DeePKS/100_NO_KP_deepks_UT/F_delta_ref.dat @@ -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 diff --git a/tests/09_DeePKS/100_NO_KP_deepks_UT/STRU b/tests/09_DeePKS/100_NO_KP_deepks_UT/STRU index fee4c043370..743d25b5616 100644 --- a/tests/09_DeePKS/100_NO_KP_deepks_UT/STRU +++ b/tests/09_DeePKS/100_NO_KP_deepks_UT/STRU @@ -6,9 +6,9 @@ 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) @@ -16,12 +16,12 @@ 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 diff --git a/tests/09_DeePKS/100_NO_KP_deepks_UT/descriptor_ref.dat b/tests/09_DeePKS/100_NO_KP_deepks_UT/descriptor_ref.dat index 77389054cc9..4e81d15754b 100644 --- a/tests/09_DeePKS/100_NO_KP_deepks_UT/descriptor_ref.dat +++ b/tests/09_DeePKS/100_NO_KP_deepks_UT/descriptor_ref.dat @@ -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 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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 +2.296203117e-05 4.177112023e-05 9.693174873e-05 0.0004656097738 0.001162690931 diff --git a/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_0 b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_0 index 5848a100d99..e87ef1969f5 100644 --- a/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_0 +++ b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_0 @@ -1,6 +1,6 @@ - (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) - (2.183e-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) - (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) - (4.020e-03,0.000e+00) (4.121e-02,0.000e+00) (-3.999e-02,0.000e+00) (1.610e-01,0.000e+00) 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(-5.538e-03,-4.401e-02) (7.861e-02,0.000e+00) (3.741e-02,6.338e-03) + (-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) \ No newline at end of file diff --git a/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_1 b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_1 index 5848a100d99..d86fef02cd0 100644 --- a/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_1 +++ b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_1 @@ -1,6 +1,6 @@ - (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) - (2.183e-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) - (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) - (4.020e-03,0.000e+00) (4.121e-02,0.000e+00) (-3.999e-02,0.000e+00) (1.610e-01,0.000e+00) 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(-4.854e-03,-4.307e-02) (7.832e-02,8.674e-19) (3.640e-02,6.451e-03) + (-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) \ No newline at end of file diff --git a/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_2 b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_2 index 5848a100d99..499d914273a 100644 --- a/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_2 +++ b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_2 @@ -1,6 +1,6 @@ - (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) - (2.183e-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) - (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) - (4.020e-03,0.000e+00) (4.121e-02,0.000e+00) (-3.999e-02,0.000e+00) (1.610e-01,0.000e+00) 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(-5.647e-03,-4.295e-02) (7.824e-02,0.000e+00) (3.621e-02,5.585e-03) + (-3.191e-03,-8.669e-03) (4.301e-02,-3.495e-02) (-3.244e-02,1.297e-02) (4.147e-03,3.979e-02) (3.621e-02,-5.585e-03) (9.097e-02,0.000e+00) \ No newline at end of file diff --git a/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_3 b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_3 index 91d79d3da98..cc1bd73d0c0 100644 --- a/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_3 +++ b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_3 @@ -1,6 +1,6 @@ - (2.275e-01,1.926e-34) (2.183e-02,-8.474e-18) (2.712e-02,3.858e-18) (4.020e-03,-1.245e-18) (-1.301e-02,-2.125e-18) (6.735e-03,1.167e-02) - (2.183e-02,8.474e-18) (1.402e-01,0.000e+00) (-2.720e-02,-1.467e-17) (4.121e-02,1.077e-17) (2.115e-03,2.758e-18) (3.674e-02,6.364e-02) - (2.712e-02,-3.858e-18) (-2.720e-02,1.467e-17) (1.420e-01,0.000e+00) (-3.999e-02,8.663e-19) (-6.832e-02,-3.105e-18) (1.241e-02,2.149e-02) - (4.020e-03,1.245e-18) (4.121e-02,-1.077e-17) (-3.999e-02,-8.663e-19) (1.610e-01,1.578e-30) 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(-7.029e-03,-4.637e-02) (7.882e-02,-4.337e-19) (-9.868e-03,-3.321e-02) + (9.002e-03,1.057e-03) (9.806e-03,5.634e-02) (4.472e-03,-3.463e-02) (-3.794e-02,-1.772e-02) (-9.868e-03,3.321e-02) (9.208e-02,3.469e-18) \ No newline at end of file diff --git a/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_4 b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_4 index 91d79d3da98..68896ecc8a7 100644 --- a/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_4 +++ b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_4 @@ -1,6 +1,6 @@ - (2.275e-01,1.926e-34) (2.183e-02,-8.474e-18) (2.712e-02,3.858e-18) (4.020e-03,-1.245e-18) (-1.301e-02,-2.125e-18) (6.735e-03,1.167e-02) - (2.183e-02,8.474e-18) (1.402e-01,0.000e+00) (-2.720e-02,-1.467e-17) (4.121e-02,1.077e-17) (2.115e-03,2.758e-18) (3.674e-02,6.364e-02) - (2.712e-02,-3.858e-18) (-2.720e-02,1.467e-17) (1.420e-01,0.000e+00) (-3.999e-02,8.663e-19) (-6.832e-02,-3.105e-18) (1.241e-02,2.149e-02) - (4.020e-03,1.245e-18) (4.121e-02,-1.077e-17) (-3.999e-02,-8.663e-19) (1.610e-01,1.578e-30) 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(-6.243e-03,-4.537e-02) (7.849e-02,0.000e+00) (-9.541e-03,-3.243e-02) + (8.724e-03,1.054e-03) (1.048e-02,5.793e-02) (5.008e-03,-3.492e-02) (-3.803e-02,-1.684e-02) (-9.541e-03,3.243e-02) (8.975e-02,0.000e+00) \ No newline at end of file diff --git a/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_5 b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_5 index 91d79d3da98..0a97963a7c9 100644 --- a/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_5 +++ b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_5 @@ -1,6 +1,6 @@ - (2.275e-01,1.926e-34) (2.183e-02,-8.474e-18) (2.712e-02,3.858e-18) (4.020e-03,-1.245e-18) (-1.301e-02,-2.125e-18) (6.735e-03,1.167e-02) - (2.183e-02,8.474e-18) (1.402e-01,0.000e+00) (-2.720e-02,-1.467e-17) (4.121e-02,1.077e-17) (2.115e-03,2.758e-18) (3.674e-02,6.364e-02) - (2.712e-02,-3.858e-18) (-2.720e-02,1.467e-17) (1.420e-01,0.000e+00) (-3.999e-02,8.663e-19) (-6.832e-02,-3.105e-18) (1.241e-02,2.149e-02) - (4.020e-03,1.245e-18) (4.121e-02,-1.077e-17) (-3.999e-02,-8.663e-19) (1.610e-01,1.578e-30) (-5.312e-02,1.465e-17) (-1.830e-02,-3.170e-02) - (-1.301e-02,2.125e-18) (2.115e-03,-2.758e-18) (-6.832e-02,3.105e-18) (-5.312e-02,-1.465e-17) (6.813e-02,0.000e+00) (2.873e-03,4.976e-03) - (6.735e-03,-1.167e-02) (3.674e-02,-6.364e-02) (1.241e-02,-2.149e-02) (-1.830e-02,3.170e-02) (2.873e-03,-4.976e-03) (6.682e-02,0.000e+00) \ No newline at end of file + (2.237e-01,0.000e+00) (5.220e-03,3.001e-03) (7.996e-03,-1.748e-03) (4.302e-03,-2.235e-03) (-1.099e-03,9.943e-03) (8.701e-03,-1.104e-03) + (5.220e-03,-3.001e-03) (1.240e-01,-3.469e-18) (-2.349e-02,3.300e-02) (-9.595e-03,-2.716e-03) (5.578e-04,4.186e-02) (1.100e-02,-5.759e-02) + (7.996e-03,1.748e-03) (-2.349e-02,-3.300e-02) (1.562e-01,-1.735e-18) (-1.203e-02,5.156e-03) (-2.406e-03,5.683e-02) (6.254e-03,3.394e-02) + (4.302e-03,2.235e-03) (-9.595e-03,2.716e-03) (-1.203e-02,-5.156e-03) (1.732e-01,0.000e+00) (-7.140e-03,4.518e-02) (-3.804e-02,1.717e-02) + (-1.099e-03,-9.943e-03) (5.578e-04,-4.186e-02) (-2.406e-03,-5.683e-02) (-7.140e-03,-4.518e-02) (7.843e-02,0.000e+00) (-1.007e-02,-3.200e-02) + (8.701e-03,1.104e-03) (1.100e-02,5.759e-02) (6.254e-03,-3.394e-02) (-3.804e-02,-1.717e-02) (-1.007e-02,3.200e-02) (8.982e-02,3.469e-18) \ No newline at end of file diff --git a/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_6 b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_6 index 6db4f7eebce..a98bf7cfcda 100644 --- a/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_6 +++ b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_6 @@ -1,6 +1,6 @@ - (2.275e-01,4.815e-35) (2.183e-02,-4.084e-18) (2.712e-02,4.459e-18) (4.020e-03,-4.065e-18) (-1.301e-02,-5.700e-19) (6.735e-03,-1.167e-02) - (2.183e-02,4.084e-18) (1.402e-01,0.000e+00) (-2.720e-02,-1.169e-17) (4.121e-02,-4.451e-18) (2.115e-03,-6.255e-18) (3.674e-02,-6.364e-02) - (2.712e-02,-4.459e-18) (-2.720e-02,1.169e-17) (1.420e-01,0.000e+00) (-3.999e-02,1.551e-17) (-6.832e-02,8.335e-18) (1.241e-02,-2.149e-02) - (4.020e-03,4.065e-18) (4.121e-02,4.451e-18) (-3.999e-02,-1.551e-17) (1.610e-01,0.000e+00) (-5.312e-02,-7.074e-18) (-1.830e-02,3.170e-02) - (-1.301e-02,5.700e-19) (2.115e-03,6.255e-18) (-6.832e-02,-8.335e-18) (-5.312e-02,7.074e-18) (6.813e-02,6.163e-33) (2.873e-03,-4.976e-03) - (6.735e-03,1.167e-02) (3.674e-02,6.364e-02) (1.241e-02,2.149e-02) (-1.830e-02,-3.170e-02) (2.873e-03,4.976e-03) (6.682e-02,-3.469e-18) \ No newline at end of file + (2.237e-01,6.776e-21) (5.359e-03,3.030e-03) (7.818e-03,-2.202e-03) (4.563e-03,-1.839e-03) (-1.321e-03,9.810e-03) (-5.778e-03,-6.579e-03) + (5.359e-03,-3.030e-03) (1.220e-01,0.000e+00) (-2.086e-02,3.367e-02) (-1.365e-02,-5.250e-03) (1.170e-03,4.234e-02) (-5.404e-02,1.841e-02) + (7.818e-03,2.202e-03) (-2.086e-02,-3.367e-02) (1.588e-01,-1.735e-18) (-1.068e-02,1.657e-03) (-4.566e-03,5.476e-02) (2.869e-02,-2.310e-02) + (4.563e-03,1.839e-03) (-1.365e-02,5.250e-03) (-1.068e-02,-1.657e-03) (1.735e-01,0.000e+00) (-4.430e-03,4.647e-02) (3.270e-02,2.406e-02) + (-1.321e-03,-9.810e-03) (1.170e-03,-4.234e-02) (-4.566e-03,-5.476e-02) (-4.430e-03,-4.647e-02) (7.798e-02,0.000e+00) (-1.994e-02,2.774e-02) + (-5.778e-03,6.579e-03) (-5.404e-02,-1.841e-02) (2.869e-02,2.310e-02) (3.270e-02,-2.406e-02) (-1.994e-02,-2.774e-02) (8.971e-02,0.000e+00) \ No newline at end of file diff --git a/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_7 b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_7 index 6db4f7eebce..4173b9a7dfc 100644 --- a/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_7 +++ b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_7 @@ -1,6 +1,6 @@ - (2.275e-01,4.815e-35) (2.183e-02,-4.084e-18) (2.712e-02,4.459e-18) (4.020e-03,-4.065e-18) (-1.301e-02,-5.700e-19) (6.735e-03,-1.167e-02) - (2.183e-02,4.084e-18) (1.402e-01,0.000e+00) (-2.720e-02,-1.169e-17) (4.121e-02,-4.451e-18) (2.115e-03,-6.255e-18) (3.674e-02,-6.364e-02) - (2.712e-02,-4.459e-18) (-2.720e-02,1.169e-17) (1.420e-01,0.000e+00) (-3.999e-02,1.551e-17) (-6.832e-02,8.335e-18) (1.241e-02,-2.149e-02) - (4.020e-03,4.065e-18) (4.121e-02,4.451e-18) (-3.999e-02,-1.551e-17) (1.610e-01,0.000e+00) (-5.312e-02,-7.074e-18) (-1.830e-02,3.170e-02) - (-1.301e-02,5.700e-19) (2.115e-03,6.255e-18) (-6.832e-02,-8.335e-18) (-5.312e-02,7.074e-18) (6.813e-02,6.163e-33) (2.873e-03,-4.976e-03) - (6.735e-03,1.167e-02) (3.674e-02,6.364e-02) (1.241e-02,2.149e-02) (-1.830e-02,-3.170e-02) (2.873e-03,4.976e-03) (6.682e-02,-3.469e-18) \ No newline at end of file + (2.237e-01,-6.776e-20) (5.218e-03,3.122e-03) (8.034e-03,-2.464e-03) (4.330e-03,-1.730e-03) (-1.276e-03,9.732e-03) (-5.629e-03,-6.397e-03) + (5.218e-03,-3.122e-03) (1.231e-01,3.469e-18) (-2.138e-02,3.539e-02) (-1.302e-02,-6.311e-03) (1.583e-03,4.165e-02) (-5.557e-02,1.880e-02) + (8.034e-03,2.464e-03) (-2.138e-02,-3.539e-02) (1.568e-01,0.000e+00) (-1.106e-02,1.185e-03) (-6.135e-03,5.672e-02) (2.862e-02,-2.353e-02) + (4.330e-03,1.730e-03) (-1.302e-02,6.311e-03) (-1.106e-02,-1.185e-03) (1.740e-01,0.000e+00) (-3.740e-03,4.540e-02) (3.197e-02,2.466e-02) + (-1.276e-03,-9.732e-03) (1.583e-03,-4.165e-02) (-6.135e-03,-5.672e-02) (-3.740e-03,-4.540e-02) (7.774e-02,0.000e+00) (-1.975e-02,2.702e-02) + (-5.629e-03,6.397e-03) (-5.557e-02,-1.880e-02) (2.862e-02,2.353e-02) (3.197e-02,-2.466e-02) (-1.975e-02,-2.702e-02) (8.760e-02,-8.674e-19) \ No newline at end of file diff --git a/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_8 b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_8 index 6db4f7eebce..bd54e807ca9 100644 --- a/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_8 +++ b/tests/09_DeePKS/100_NO_KP_deepks_UT/dm_8 @@ -1,6 +1,6 @@ - (2.275e-01,4.815e-35) (2.183e-02,-4.084e-18) (2.712e-02,4.459e-18) (4.020e-03,-4.065e-18) (-1.301e-02,-5.700e-19) (6.735e-03,-1.167e-02) - (2.183e-02,4.084e-18) (1.402e-01,0.000e+00) (-2.720e-02,-1.169e-17) (4.121e-02,-4.451e-18) (2.115e-03,-6.255e-18) (3.674e-02,-6.364e-02) - (2.712e-02,-4.459e-18) (-2.720e-02,1.169e-17) (1.420e-01,0.000e+00) (-3.999e-02,1.551e-17) (-6.832e-02,8.335e-18) (1.241e-02,-2.149e-02) - (4.020e-03,4.065e-18) (4.121e-02,4.451e-18) (-3.999e-02,-1.551e-17) (1.610e-01,0.000e+00) (-5.312e-02,-7.074e-18) (-1.830e-02,3.170e-02) - (-1.301e-02,5.700e-19) (2.115e-03,6.255e-18) (-6.832e-02,-8.335e-18) (-5.312e-02,7.074e-18) (6.813e-02,6.163e-33) (2.873e-03,-4.976e-03) - (6.735e-03,1.167e-02) (3.674e-02,6.364e-02) (1.241e-02,2.149e-02) (-1.830e-02,-3.170e-02) (2.873e-03,4.976e-03) (6.682e-02,-3.469e-18) \ No newline at end of file + (2.237e-01,5.421e-20) (5.254e-03,3.102e-03) (8.121e-03,-1.834e-03) (4.332e-03,-1.800e-03) (-1.306e-03,9.688e-03) (-5.636e-03,-6.329e-03) + (5.254e-03,-3.102e-03) (1.230e-01,0.000e+00) (-2.382e-02,3.257e-02) (-1.279e-02,-6.014e-03) (8.039e-04,4.195e-02) (-5.572e-02,1.812e-02) + (8.121e-03,1.834e-03) (-2.382e-02,-3.257e-02) (1.576e-01,0.000e+00) (-1.092e-02,2.253e-03) (-2.822e-03,5.695e-02) (2.712e-02,-2.417e-02) + (4.332e-03,1.800e-03) (-1.279e-02,6.014e-03) (-1.092e-02,-2.253e-03) (1.739e-01,0.000e+00) (-4.613e-03,4.533e-02) (3.223e-02,2.451e-02) + (-1.306e-03,-9.688e-03) (8.039e-04,-4.195e-02) (-2.822e-03,-5.695e-02) (-4.613e-03,-4.533e-02) (7.767e-02,-8.674e-19) (-1.898e-02,2.707e-02) + (-5.636e-03,6.329e-03) (-5.572e-02,-1.812e-02) (2.712e-02,2.417e-02) (3.223e-02,-2.451e-02) (-1.898e-02,-2.707e-02) (8.758e-02,0.000e+00) \ No newline at end of file diff --git a/tests/09_DeePKS/100_NO_KP_deepks_UT/dphialpha_x_ref.dat b/tests/09_DeePKS/100_NO_KP_deepks_UT/dphialpha_x_ref.dat index c000c81376f..63dbe3905e4 100644 --- a/tests/09_DeePKS/100_NO_KP_deepks_UT/dphialpha_x_ref.dat +++ b/tests/09_DeePKS/100_NO_KP_deepks_UT/dphialpha_x_ref.dat @@ -1,51 +1,866 @@ iat : 0 -ad : 5 2.716543093 +ad : 0 11.63897564 +R : -1 -1 -1 +iw : 4 +-6.660601458e-06 1.326637136e-05 -1.976315558e-05 2.609814429e-05 -3.2220518e-05 3.808206273e-05 +-4.363774498e-05 4.884623772e-05 -5.367038963e-05 5.807763077e-05 -6.204030898e-05 6.553595253e-05 +-6.854745585e-05 3.503566637e-06 -1.091077654e-05 -1.171410825e-05 -5.990424944e-06 1.865500335e-05 +2.002887158e-05 8.385904243e-06 -2.61141682e-05 -2.803811095e-05 -1.069917651e-05 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b/tests/09_DeePKS/100_NO_KP_deepks_UT/o_delta_ref.dat index 7f337802aea..27bef668139 100644 --- a/tests/09_DeePKS/100_NO_KP_deepks_UT/o_delta_ref.dat +++ b/tests/09_DeePKS/100_NO_KP_deepks_UT/o_delta_ref.dat @@ -1,9 +1,9 @@ -0.001222319536 -0.001222319536 -0.001222319536 -0.001222323867 -0.001222323867 -0.001222323867 -0.001222323867 -0.001222323867 -0.001222323867 +0.0009996617185 +0.001035411349 +0.001030711181 +0.001018097146 +0.001051978247 +0.001046922653 +0.001002908267 +0.001039315065 +0.001032861941 diff --git a/tests/09_DeePKS/100_NO_KP_deepks_UT/orbpre_ref.dat b/tests/09_DeePKS/100_NO_KP_deepks_UT/orbpre_ref.dat index 0b2883e4ac5..e0ab5c17737 100644 --- a/tests/09_DeePKS/100_NO_KP_deepks_UT/orbpre_ref.dat +++ b/tests/09_DeePKS/100_NO_KP_deepks_UT/orbpre_ref.dat @@ -1,27 +1,27 @@ -0.08688531996 0.08799162606 0.04882558148 0.01600800619 0.00360613522 0.0004414198891 2.951507472e-06 7.555803515e-05 0.0001298162467 0.0001171569005 7.625112641e-05 4.284335262e-05 1.976194274e-05 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(5.296896247e-09,-2.245223231e-25) (9.527880107e-07,-5.104090006e-23) (6.330866978e-10,-8.018529216e-25) (1.300391666e-09,1.665615861e-24) (4.360631832e-09,-1.758844378e-24) (1.58918117e-09,-4.203272076e-25) (7.281846308e-07,-1.839730486e-22) diff --git a/tests/09_DeePKS/100_NO_KP_deepks_UT/vdrpre_ref.dat b/tests/09_DeePKS/100_NO_KP_deepks_UT/vdrpre_ref.dat index 2e89a5c17d2..0c44c217836 100644 --- a/tests/09_DeePKS/100_NO_KP_deepks_UT/vdrpre_ref.dat +++ b/tests/09_DeePKS/100_NO_KP_deepks_UT/vdrpre_ref.dat @@ -1,108 +1,216 @@ -0.3147524089 0.3911428714 0.2057672699 0.06817076837 0.01624681051 0.001918900616 8.656155591e-06 0.0003293313421 0.0005165205109 0.0005274892321 0.000308913253 0.0001921098042 7.200817462e-05 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 -0.1469209212 0.001757452279 0.008885391297 0.0004765796032 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-3.304987284e-07 -7.560217245e-05 0.0002986327879 2.973523734e-08 3.491973664e-07 -2.37301264e-07 -6.613712558e-05 0.0002608494947 +0.002880183559 0.001881098191 0.0003369311292 2.323088407e-05 5.350864005e-05 9.155562491e-05 8.277850452e-05 6.11818784e-05 4.467343901e-05 3.231855792e-05 2.603720275e-05 2.336476756e-05 1.998198666e-05 -4.332677517e-05 -0.003930714072 0.001893017824 -7.454301956e-06 -0.001055626974 0.0004112297276 9.336859298e-06 -4.566402483e-05 1.166611794e-05 1.832583535e-05 -4.019227577e-06 -3.102265291e-06 1.557967186e-05 -5.89946258e-05 1.721178044e-05 9.098183596e-06 1.752569187e-05 -6.638466455e-05 3.199043826e-06 -5.579074348e-05 1.843016589e-05 3.422247466e-06 -3.780934787e-05 1.02030936e-05 1.690786374e-06 2.85939585e-05 -4.693130083e-05 2.842216055e-06 9.755577747e-06 -2.543575504e-05 2.783003469e-06 9.629791881e-06 -2.334356568e-05 9.661463516e-07 1.907074083e-05 -2.980683074e-05 9.029916818e-07 1.087549716e-05 -2.008321515e-05 -1.165431419e-05 0.002315285528 -0.0008184949121 -0.001445347494 -0.004537320961 -7.699313902e-06 -6.148837394e-05 -5.757652787e-05 -6.721061071e-05 -0.0005651795875 1.475936138e-05 -9.525499293e-06 9.779279089e-06 -1.176373051e-05 4.660246142e-05 3.38633796e-06 -2.522261522e-06 4.334107473e-06 -1.171834846e-05 8.87080259e-06 -1.747436722e-06 -4.490444638e-05 -5.747747995e-06 3.025379834e-05 -6.635924947e-05 -1.79599753e-07 -5.021717888e-05 1.245770611e-06 3.145778567e-05 -7.667906041e-05 -1.034688454e-06 -4.295622864e-05 -6.086793642e-07 2.598381144e-05 -5.176752878e-05 -1.235861247e-06 -3.353934157e-05 2.363888069e-06 2.324047493e-05 -4.014902635e-05 -2.068232736e-07 -1.371436947e-05 6.738727435e-06 -2.19650653e-05 -4.019645147e-06 7.089278868e-08 6.433094515e-07 -3.84223282e-05 5.319236914e-06 5.964674191e-06 -1.452338171e-07 -1.134760731e-05 4.43192021e-06 -7.895355767e-06 -9.636530845e-06 -2.210509432e-07 -1.633073923e-05 3.400194901e-06 8.956628196e-06 -1.697617275e-05 -2.260025282e-07 -1.272477491e-05 3.345508911e-06 5.59042928e-06 -1.357278193e-05 +0.001092955989 -0.001519069091 0.001210793502 -0.0006609709331 0.0003770221966 -0.0001664816995 0.0001022924615 -4.649728873e-05 3.729447129e-05 -1.768552851e-05 1.654811494e-05 -6.16838357e-06 6.464362787e-06 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 From 1930095b31f04a82615ec4767573b45eea40b663 Mon Sep 17 00:00:00 2001 From: ErjieWu Date: Tue, 9 Sep 2025 13:37:09 +0800 Subject: [PATCH 2/4] Simplify DeePKS UT cases. --- .../module_deepks/test/LCAO_deepks_test.cpp | 4 +- .../100_NO_GO_deepks_UT/E_delta_bands_ref.dat | 2 +- .../100_NO_GO_deepks_UT/E_delta_ref.dat | 2 +- .../100_NO_GO_deepks_UT/F_delta_ref.dat | 10 +- .../100_NO_GO_deepks_UT/descriptor_ref.dat | 101 +- .../100_NO_GO_deepks_UT/dphialpha_x_ref.dat | 944 +- .../100_NO_GO_deepks_UT/dphialpha_y_ref.dat | 944 +- .../100_NO_GO_deepks_UT/dphialpha_z_ref.dat | 936 +- .../100_NO_GO_deepks_UT/gdmepsl_ref.dat | 6030 +------ .../100_NO_GO_deepks_UT/gdmx_ref.dat | 15075 ++-------------- .../100_NO_GO_deepks_UT/gedm_ref.dat | 225 +- .../100_NO_GO_deepks_UT/gvepsl_ref.dat | 60 +- .../09_DeePKS/100_NO_GO_deepks_UT/gvx_ref.dat | 150 +- tests/09_DeePKS/100_NO_GO_deepks_UT/jle.orb | 6242 +------ tests/09_DeePKS/100_NO_GO_deepks_UT/model.ptg | Bin 273023 -> 191743 bytes .../100_NO_GO_deepks_UT/o_delta_ref.dat | 2 +- .../100_NO_GO_deepks_UT/orbpre_ref.dat | 10 +- .../09_DeePKS/100_NO_GO_deepks_UT/pdm_ref.dat | 225 +- .../100_NO_GO_deepks_UT/phialpha_ref.dat | 932 +- .../100_NO_GO_deepks_UT/stress_delta_ref.dat | 6 +- .../100_NO_GO_deepks_UT/vdpre_ref.dat | 640 +- .../100_NO_GO_deepks_UT/vdrpre_ref.dat | 1280 +- .../100_NO_KP_deepks_UT/E_delta_bands_ref.dat | 2 +- .../100_NO_KP_deepks_UT/E_delta_ref.dat | 2 +- .../100_NO_KP_deepks_UT/F_delta_ref.dat | 6 +- .../100_NO_KP_deepks_UT/descriptor_ref.dat | 60 +- .../100_NO_KP_deepks_UT/dphialpha_x_ref.dat | 2953 +-- .../100_NO_KP_deepks_UT/dphialpha_y_ref.dat | 2953 +-- .../100_NO_KP_deepks_UT/dphialpha_z_ref.dat | 2949 +-- .../100_NO_KP_deepks_UT/gdmepsl_ref.dat | 3618 +--- .../100_NO_KP_deepks_UT/gdmx_ref.dat | 5427 +----- .../100_NO_KP_deepks_UT/gedm_ref.dat | 135 +- .../100_NO_KP_deepks_UT/gvepsl_ref.dat | 36 +- .../09_DeePKS/100_NO_KP_deepks_UT/gvx_ref.dat | 54 +- tests/09_DeePKS/100_NO_KP_deepks_UT/jle.orb | 6242 +------ tests/09_DeePKS/100_NO_KP_deepks_UT/model.ptg | Bin 273023 -> 191743 bytes .../100_NO_KP_deepks_UT/o_delta_ref.dat | 18 +- .../100_NO_KP_deepks_UT/orbpre_ref.dat | 54 +- .../09_DeePKS/100_NO_KP_deepks_UT/pdm_ref.dat | 135 +- .../100_NO_KP_deepks_UT/phialpha_ref.dat | 2945 +-- .../100_NO_KP_deepks_UT/stress_delta_ref.dat | 6 +- .../100_NO_KP_deepks_UT/vdpre_ref.dat | 1944 +- .../100_NO_KP_deepks_UT/vdrpre_ref.dat | 432 +- 43 files changed, 6844 insertions(+), 56947 deletions(-) diff --git a/source/source_lcao/module_deepks/test/LCAO_deepks_test.cpp b/source/source_lcao/module_deepks/test/LCAO_deepks_test.cpp index 81b14f25bdd..dff3e86ddef 100644 --- a/source/source_lcao/module_deepks/test/LCAO_deepks_test.cpp +++ b/source/source_lcao/module_deepks/test/LCAO_deepks_test.cpp @@ -359,8 +359,8 @@ void test_deepks::check_edelta(std::vector& descriptor) ofs.close(); this->compare_with_ref("E_delta.dat", "E_delta_ref.dat"); - // DeePKS_domain::check_gedm(this->ld.inlmax, this->ld.inl2l, this->ld.gedm); - // this->compare_with_ref("gedm.dat", "gedm_ref.dat"); + DeePKS_domain::check_gedm(this->ld.inlmax, this->ld.inl2l, this->ld.gedm); + this->compare_with_ref("gedm.dat", "gedm_ref.dat"); } template diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/E_delta_bands_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/E_delta_bands_ref.dat index a764a14cfc9..7e497eb30ae 100644 --- a/tests/09_DeePKS/100_NO_GO_deepks_UT/E_delta_bands_ref.dat +++ b/tests/09_DeePKS/100_NO_GO_deepks_UT/E_delta_bands_ref.dat @@ -1 +1 @@ --0.007602894356 +-0.08058091803 diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/E_delta_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/E_delta_ref.dat index fa51fec5922..494c177b483 100644 --- a/tests/09_DeePKS/100_NO_GO_deepks_UT/E_delta_ref.dat +++ b/tests/09_DeePKS/100_NO_GO_deepks_UT/E_delta_ref.dat @@ -1 +1 @@ --0.1377737748 +-0.3135463017 diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/F_delta_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/F_delta_ref.dat index eff645c5257..96be6564a5c 100644 --- a/tests/09_DeePKS/100_NO_GO_deepks_UT/F_delta_ref.dat +++ b/tests/09_DeePKS/100_NO_GO_deepks_UT/F_delta_ref.dat @@ -1,5 +1,5 @@ --0.0003706779237 8.336190151e-06 0.001631126762 -9.708686281e-05 1.690692748e-05 -0.005582105144 --0.003585987888 2.035424355e-05 0.001126977947 -0.001908170566 0.00362839126 0.001398407512 -0.001951408382 -0.003673988622 0.001425592923 +-0.001966690223 0.0003863484866 -0.0002775679931 +0.0001490387822 0.0001336996716 -0.010866736 +-0.009536649342 -0.0001507865891 0.002944084409 +0.005665599528 0.00917496669 0.003914146719 +0.005688701256 -0.009544228259 0.004286072869 diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/descriptor_ref.dat b/tests/09_DeePKS/100_NO_GO_deepks_UT/descriptor_ref.dat index 568fa371043..b3de52d0812 100644 --- a/tests/09_DeePKS/100_NO_GO_deepks_UT/descriptor_ref.dat +++ b/tests/09_DeePKS/100_NO_GO_deepks_UT/descriptor_ref.dat @@ -1,85 +1,24 @@ -C atom_index 1 n_descriptor 117 -1.324860831 0.5600247713 0.08683995213 0.002391330993 0.0002024558499 0.001941592692 0.0009357014709 0.001285464024 -0.0003747383084 0.0003981271759 3.380417477e-05 6.431403684e-05 2.556932909e-06 0.8695818932 0.916560116 0.9348722622 -0.5671462004 0.5827725011 0.6038780645 0.2225610471 0.2375338231 0.2689329217 0.05107183751 0.0550662635 -0.06725417066 0.0274640254 0.02763567155 0.03036736102 0.009236827855 0.009784456469 0.01047491505 0.007756248553 -0.008939652399 0.009556260509 0.00269143549 0.002988436311 0.0030097818 0.002698641498 0.00275369074 0.002809538324 -0.0004430358294 0.000473965429 0.0005461798262 0.0006207625589 0.0006252586984 0.0006801435171 4.150871189e-05 4.330816918e-05 -4.667738734e-05 0.0001557875346 0.0001718841495 0.0001850356996 -1.183981499e-19 6.063545581e-07 0.04038715139 0.05269214728 -0.06114420692 1.292616484e-18 5.575625058e-07 0.04171422912 0.04594499957 0.04814794243 -7.089220973e-20 1.765877947e-07 -0.0123284183 0.01390481134 0.01663859359 -3.852003475e-20 3.615081622e-09 0.0001736888643 0.0005485798217 0.002063123394 --2.168214613e-20 4.401821355e-10 1.690595317e-05 7.715571121e-05 0.0001213088347 -5.227637072e-20 2.690574911e-09 0.0001582957773 -0.0003014056198 0.0003098393785 -2.578746165e-21 2.002926017e-11 1.091401345e-06 9.842946442e-06 2.886364082e-05 -1.467890701e-21 -3.781819455e-11 2.738852614e-07 1.682185927e-06 3.057534856e-05 -6.145488072e-21 4.629796289e-11 4.595018067e-06 2.141227898e-05 -2.536254421e-05 -8.938399573e-23 3.772623386e-12 2.778571396e-08 4.457119135e-07 3.033763681e-06 -1.039006993e-21 5.051850135e-11 -2.864461584e-06 4.258478683e-06 6.253775845e-06 1.263644019e-21 3.715492028e-11 2.13443985e-06 6.156461998e-06 6.427224849e-06 -8.615639474e-23 2.171014683e-11 1.415717567e-06 1.797491267e-06 2.149757784e-06 +C atom_index 1 n_descriptor 18 +1.056940269 0.1266618616 0.8734002808 0.902430529 0.970664598 0.007596404359 0.008745980544 0.01021958025 +-7.027367648e-18 2.237266295e-07 0.01497960358 0.01708725446 0.02300553405 5.14127977e-19 5.904406668e-08 0.004380552522 +0.004727727944 0.005122035518 -H atom_index 1 n_descriptor 117 -1.098605102 0.7495795634 0.3252209747 0.06672575817 0.005898566349 0.000519189802 0.0002552736779 0.0003234603839 -0.0002335484133 0.0004497605392 0.0001012210655 8.786165673e-05 3.539866253e-05 0.5905397681 0.598461126 0.8795152914 -0.1044141671 0.1114081517 0.1266379876 0.009515278265 0.009902643111 0.06160116406 4.612177997e-05 9.115920963e-05 -0.05014362463 0.0002442240299 0.0002958040607 0.004301186338 0.0003868073526 0.0004226864861 0.0005105677415 1.449869113e-05 -1.580735669e-05 0.001406025591 0.0001296467764 0.0001356599856 0.0001724887798 0.0001272755945 0.0001385483305 0.0004430266012 -4.65141336e-05 5.300624993e-05 0.0001647060554 2.272102161e-05 5.384463551e-05 5.551241557e-05 4.849594913e-05 4.997326859e-05 -0.0001351349529 3.923290381e-05 4.204567163e-05 6.184414284e-05 -7.325504269e-14 4.743830918e-08 0.3119131633 0.4891762159 -0.5011445533 -4.583638385e-15 5.374932893e-08 0.08730883866 0.1769972762 0.186367201 -2.371984657e-16 1.693664909e-06 -0.004676598456 0.03183582515 0.03379273604 -2.400925284e-15 1.919260555e-07 0.001195586854 0.001365496543 0.01930914966 --6.043462235e-17 6.483234972e-08 0.000982477601 0.001206386856 0.00839954464 -1.255767316e-18 4.504838611e-08 0.0001187273216 -0.0001537274649 0.003235584061 -1.067876998e-16 9.335912398e-08 3.936269894e-06 3.957751825e-06 0.0001799379967 -4.812116629e-17 -1.130748427e-10 6.236657691e-05 0.0002721719788 0.0002786798993 -3.910423899e-18 1.098368929e-09 6.058274681e-05 7.539783521e-05 -0.0004622823936 -1.412067608e-18 1.508439812e-09 1.417642678e-05 2.631797473e-05 3.28595603e-05 -1.314050125e-17 1.6384074e-11 -1.969568504e-05 5.901670367e-05 5.913736007e-05 -6.071600775e-18 2.700911728e-11 3.929750348e-05 4.006934305e-05 5.969216787e-05 --3.278345683e-18 2.297319961e-12 8.799274201e-06 3.001252069e-05 3.388745239e-05 +H atom_index 1 n_descriptor 18 +1.400632299 0.04117702106 0.1027305888 0.1041966275 0.1294135661 0.01642938298 0.02242890128 0.02280997959 +-5.263808249e-16 2.234016552e-07 0.015913677 0.07687398759 0.07817548593 -4.778097868e-16 4.735625439e-10 0.003893476503 +0.01697098872 0.01735324613 -H atom_index 2 n_descriptor 117 -1.066059296 0.7453159715 0.2272757978 0.02268097303 0.00210041428 0.0006983231607 0.0009453295944 0.001533508085 -0.0004715005968 0.0002363166266 7.650629389e-05 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a/tests/09_DeePKS/100_NO_GO_deepks_UT/gedm_ref.dat +++ b/tests/09_DeePKS/100_NO_GO_deepks_UT/gedm_ref.dat @@ -1,195 +1,30 @@ -0.00455101 --0.0162555 --0.0196281 --0.0294372 --0.00638518 --0.000596083 --3.05722e-06 -0.00038585 -0.000750667 -0.000770818 -0.000255847 --0.000503508 --9.37461e-05 -0.00355502 7.75251e-05 -5.37857e-05 7.75251e-05 0.00439019 -2.47685e-05 -5.37857e-05 -2.47685e-05 0.00454595 -0.00516849 -0.000180798 4.95341e-05 -0.000180798 0.00371962 -0.000117272 4.95341e-05 -0.000117272 0.0046214 --0.00151745 0.000130465 -0.000100943 0.000130465 -0.000242707 7.25457e-07 -0.000100943 7.25457e-07 -0.000176 --0.000124772 -0.000183416 7.6981e-05 -0.000183416 -0.00264438 -0.000172513 7.6981e-05 -0.000172513 -0.00177847 --0.00472137 -8.52249e-05 -7.7202e-05 -8.52249e-05 0.000470726 0.00114275 -7.7202e-05 0.00114275 0.00186303 --0.000911786 -0.000676215 4.09784e-05 -0.000676215 -0.00495849 -0.000398887 4.09784e-05 -0.000398887 -0.00137057 -0.00205417 -5.2168e-05 3.10254e-05 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0.04430277138 1.00633236e-15 -1.363952453e-07 -0.002729593005 0.005442273615 0.009254032253 diff --git a/tests/09_DeePKS/100_NO_GO_deepks_UT/jle.orb b/tests/09_DeePKS/100_NO_GO_deepks_UT/jle.orb index abbf2b6dc8e..6fecaa8b684 100644 --- a/tests/09_DeePKS/100_NO_GO_deepks_UT/jle.orb +++ b/tests/09_DeePKS/100_NO_GO_deepks_UT/jle.orb @@ -1,325 +1,17 @@ --------------------------------------------------------------------------- -Energy Cutoff(Ry) 50 -Radius Cutoff(a.u.) 6 +Energy Cutoff(Ry) 20 +Radius Cutoff(a.u.) 2 Lmax 2 -Number of Sorbitals--> 13 -Number of Porbitals--> 13 -Number of Dorbitals--> 13 +Number of Sorbitals--> 2 +Number of Porbitals--> 2 +Number of Dorbitals--> 2 --------------------------------------------------------------------------- SUMMARY END -Mesh 605 +Mesh 205 dr 0.01 Type L N 0 0 0 -1.000000000000e+00 9.999954307450e-01 9.999817230550e-01 9.999588771557e-01 -9.999268934227e-01 9.998857723822e-01 9.998355147105e-01 9.997761212345e-01 -9.997075929310e-01 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