deepmodeling · mohanchen · Sep 15, 2025 · Sep 5, 2025 · Sep 9, 2025 · Sep 9, 2025
diff --git a/source/source_lcao/module_deepks/deepks_basic.cpp b/source/source_lcao/module_deepks/deepks_basic.cpp
@@ -61,6 +61,15 @@ void DeePKS_domain::load_model(const std::string& model_file, torch::jit::script
     ModuleBase::TITLE("DeePKS_domain", "load_model");
     ModuleBase::timer::tick("DeePKS_domain", "load_model");
 
+    // check whether file exists
+    std::ifstream ifs(model_file.c_str());
+    if (!ifs)
+    {
+        ModuleBase::timer::tick("DeePKS_domain", "load_model");
+        ModuleBase::WARNING_QUIT("DeePKS_domain::load_model", "No model file named " + model_file + ", please check!");
+        return;
+    }
+    ifs.close();
     try
     {
         model = torch::jit::load(model_file);

diff --git 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
@@ -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,
@@ -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");
 }
@@ -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;
@@ -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;

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
@@ -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
@@ -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
@@ -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
@@ -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 7.034243271e-05 3.474045631e-05 0.4707547845 0.4852871597 0.8459050647 
-0.0425861505 0.04975191971 0.1333461159 0.0009068345858 0.0009986348456 0.08651615735 0.0009734263907 0.001277773457 
-0.02389125178 9.440348353e-05 0.0001230076263 0.002068445798 0.0002898134263 0.000405323856 0.0009215389789 0.0001136309834 
-0.0001336591021 0.001354683766 5.971564529e-05 6.357551643e-05 0.0003786453155 4.784147073e-05 0.0001139331031 0.0001214582535 
-7.640800882e-05 9.309400337e-05 0.0002991784943 4.485703977e-05 5.470324742e-05 0.0001456595214 4.57071795e-05 5.133796737e-05 
-6.113873751e-05 4.230789719e-05 4.610390344e-05 0.0001052539477 -9.942399523e-15 1.635602839e-07 0.4166274084 0.5201712957 
-0.5458105194 -2.881672179e-17 8.251041194e-07 0.05825466592 0.1171892841 0.1341075864 -4.887469832e-16 2.717085945e-06 
-0.01015981041 0.01176405702 0.02713831111 -2.638235092e-17 1.345076142e-07 0.0002893168385 0.0005239157678 0.03049069728 
--5.221577314e-17 1.410609052e-07 9.404937335e-05 0.0001948845312 0.001713559167 -7.268488418e-18 2.881045976e-10 9.810194935e-05 
-0.0004344160694 0.0006252264378 -3.39040841e-19 4.644683891e-10 4.306033514e-05 4.674548199e-05 0.001581342823 -7.409489793e-19 
-3.055740839e-09 6.97100551e-05 7.978386841e-05 0.0001000042475 -3.283402357e-18 5.219274745e-09 2.136057469e-05 0.0001516153737 
-0.0001798260934 -1.376225085e-18 6.24846001e-09 6.160379901e-05 8.814700702e-05 0.0002389709743 -7.25718242e-19 1.921027202e-11 
-2.698746144e-05 4.690575194e-05 5.34539035e-05 -1.023580241e-18 3.513446915e-10 3.104686508e-05 5.335830712e-05 5.651805483e-05 
--8.762999951e-19 1.312018938e-09 4.196691081e-05 5.130099515e-05 6.00940637e-05 
+H atom_index 2 n_descriptor 18
+1.181670195 0.04550076051 0.04232612155 0.04377413388 0.1245819176 0.01174657886 0.01215933419 0.02044853859 
+7.197982145e-16 9.606563449e-09 0.03052951885 0.0335141051 0.03505048493 3.93594073e-16 2.191861746e-09 0.004314213193 
+0.0101011116 0.0105768787 
 
-H atom_index 3 n_descriptor 117
-1.072875794 0.7492115734 0.2520946 0.03085946079 0.002353586074 0.0004022672543 0.0005672046673 0.001282863354 
-0.000496264943 0.0003186440715 7.841854164e-05 5.784777788e-05 3.522718558e-05 0.495726934 0.513259289 0.8554494483 
-0.05270001399 0.06314503126 0.1284387793 0.002010572212 0.002245774641 0.08459686849 0.0006781104219 0.001043545509 
-0.0321046318 7.477142908e-05 0.0001198309287 0.0008740942697 0.000314370922 0.0004766160339 0.0006031258316 8.621238219e-05 
-0.0001035671389 0.001839325965 6.135074924e-05 6.792331266e-05 0.0002019288118 3.748894875e-05 0.0001227724732 0.0001358936561 
-6.614301922e-05 8.667688695e-05 0.0003637961651 4.325828215e-05 5.320922396e-05 9.256091574e-05 4.717813107e-05 5.26975738e-05 
-6.512425766e-05 4.036925952e-05 4.582077217e-05 0.0001115153413 -4.205279615e-14 2.318992809e-07 0.3946701482 0.5114627326 
-0.5430379672 -1.530603065e-15 1.321771425e-06 0.06358728311 0.1289176481 0.1518655472 -2.813829039e-15 5.329534275e-06 
-0.01423222587 0.01686477908 0.01947627673 -2.237125186e-15 1.789596519e-06 7.945394706e-05 0.0002056196701 0.03075041389 
--7.171536746e-17 3.570102327e-08 0.000128020796 0.0003106019487 0.00349602538 -4.14699737e-17 5.72335645e-07 0.0001428120485 
-0.0004176966772 0.0006499234709 -1.095915408e-19 3.240749442e-10 1.447820741e-05 2.195383392e-05 0.001351212072 -1.065894228e-17 
-1.654236155e-09 9.240769839e-05 0.000111777506 0.0001497317319 -2.119091765e-17 1.747308723e-08 9.276902073e-05 0.0001425894753 
-0.0001793036357 -5.935703804e-18 4.431695181e-09 4.29546023e-05 7.150592423e-05 0.0001874481269 -4.41374928e-18 1.117382431e-09 
-1.218200499e-05 4.835160026e-05 5.541954064e-05 -4.95657466e-18 6.770259067e-10 4.529460622e-05 5.182849641e-05 5.54090552e-05 
--4.59078958e-18 1.28291777e-09 3.529558353e-05 4.647622419e-05 5.018985314e-05 
-
-H atom_index 4 n_descriptor 117
-1.076905759 0.7505672105 0.2654735826 0.03602771298 0.002602551235 0.0003282954594 0.0004230428263 0.001104631382 
-0.000484227278 0.0003667222204 7.970678348e-05 5.526037756e-05 3.597855097e-05 0.5093264096 0.5295797518 0.8603779172 
-0.05978648191 0.07011888455 0.1267264325 0.002799184517 0.00320095235 0.08227264164 0.0005340127392 0.0008612190756 
-0.03636668558 7.341019579e-05 0.0001326467689 0.0007106140273 0.0002726371094 0.0004284535045 0.000531731561 7.25178725e-05 
-8.169619072e-05 0.00199688686 6.526238644e-05 7.214393049e-05 0.0001522542184 5.168144081e-05 0.0001273129985 0.0001438518239 
-6.099455487e-05 8.211188965e-05 0.0003724476668 4.329148742e-05 5.2767521e-05 6.939157346e-05 4.797154716e-05 5.365169042e-05 
-7.187699257e-05 3.916720294e-05 4.558041043e-05 0.0001095943866 -5.333407762e-14 4.884262051e-07 0.381812448 0.5064834489 
-0.5400106478 -5.167787288e-15 9.055336292e-07 0.0673416006 0.1362313965 0.1599758942 -2.88206e-15 6.863623229e-06 
-0.0154092469 0.01667488876 0.02016716968 -8.95122582e-15 2.61519226e-06 0.0001008043504 0.000122793475 0.02994082585 
--2.320235995e-18 4.284069415e-09 0.0001755709327 0.0004102819955 0.004612884769 -3.990181075e-17 5.16398016e-07 0.0003206919486 
-0.0004590677531 0.0006049351942 -5.061440383e-18 1.603035762e-09 5.661183523e-06 1.284970954e-05 0.001120873834 -1.306564849e-17 
-2.826054946e-09 0.0001133291171 0.0001310638632 0.0001793411122 -2.139171125e-17 2.417480231e-08 0.0001201588268 0.0001716169249 
-0.0001768421225 -5.145551842e-18 3.09719065e-09 3.627318582e-05 6.258724207e-05 0.0001430005699 -5.616122447e-18 1.758833697e-09 
-8.498437259e-06 5.075844714e-05 5.56219579e-05 -5.638988892e-18 1.008359145e-09 5.013459407e-05 5.306528676e-05 5.506585846e-05 
--4.655884534e-18 1.326652709e-09 3.17974234e-05 4.146664705e-05 4.554097626e-05 
+H atom_index 3 n_descriptor 18
+1.236604132 0.04560187401 0.05263608364 0.05494823354 0.1308693603 0.01393374205 0.01453588332 0.01879213875 
+-5.446263208e-16 1.187865741e-07 0.02895598367 0.04150173332 0.04376939009 -1.586846631e-16 2.888713946e-08 0.003184943987 
+0.0118208337 0.01253806203 
 
+H atom_index 4 n_descriptor 18
+1.26662277 0.04521520737 0.05931915163 0.06187700248 0.1329947817 0.01527065544 0.01573939534 0.01794575804 
+-1.230035378e-15 1.136899733e-07 0.02742236223 0.04651814046 0.04908940065 -4.340124768e-16 2.520267511e-08 0.002668663015 
+0.01279224077 0.01358768798