Fix: error in CI test

Author: dyzheng

source/module_io/json_output/init_info.cpp

@@ -102,7 +102,7 @@ void gen_stru(UnitCell* ucell)
     std::string* label = ucell->atom_label;
     for (int i = 0; i < ntype; i++)
     {
-        ModuleBase::Vector3<double>* tau = ucell->atoms[i].tau;
+        ModuleBase::Vector3<double>* tau = ucell->atoms[i].tau.data();
         int na = ucell->atoms[i].na;
         for (int j = 0; j < na; j++)
         {

source/module_io/json_output/output_info.cpp

@@ -94,7 +94,7 @@ namespace Json
         int ntype = ucell->ntype;
         double lat0 = ucell->lat0;
         for(int i=0;i<ntype;i++){
-            ModuleBase::Vector3<double>* tau = ucell->atoms[i].tau;
+            ModuleBase::Vector3<double>* tau = ucell->atoms[i].tau.data();
             int na = ucell->atoms[i].na;
             for(int j=0;j<na;j++){
                 Json::jsonValue coordinateArray(JarrayType);

source/module_io/json_output/test/para_json_test.cpp

@@ -355,8 +355,8 @@ TEST(AbacusJsonTest, Init_stru_test)
         atomlist[i].na = 2;
         atomlist[i].label = "Fe";
         ucell.pseudo_fn[i] = "si.ufp";
-        ucell.atoms[i].tau = new ModuleBase::Vector3<double>[2];
-        atomlist[i].mag = new double[2];
+        ucell.atoms[i].tau.resize(2);
+        atomlist[i].mag.resize(2);
         for (int j = 0; j < atomlist[i].na; j++)
         {
             atomlist[i].mag[j] = j * 131;

source/module_io/read_input_item_exx_dftu.cpp

@@ -400,7 +400,7 @@ void ReadInput::item_dftu()
         item.reset_value = [](const Input_Item& item, Parameter& para) {
             if ((para.input.dft_plus_u == 1 || para.input.sc_mag_switch) && para.input.onsite_radius == 0.0)
             {
-                // autoset onsite_radius to 3.0 as default
+                // autoset onsite_radius to 3.0 as default, this default value comes from the systematic atomic magnetism test
                 para.input.onsite_radius = 3.0;
             }
         };

source/module_io/read_input_item_other.cpp

@@ -19,10 +19,10 @@ void ReadInput::item_others()
         item.check_value = [](const Input_Item& item, const Parameter& para) {
             if (para.input.sc_mag_switch)
             {
-                //ModuleBase::WARNING_QUIT("ReadInput",
-                //                         "This feature is not stable yet and might lead to "
-                //                         "erroneous results.\n"
-                //                         " Please wait for the official release version.");
+                ModuleBase::WARNING_QUIT("ReadInput",
+                                         "This feature is not stable yet and might lead to "
+                                         "erroneous results.\n"
+                                         " Please wait for the official release version.");
                 // if (para.input.nspin != 4 && para.input.nspin != 2)
                 // {
                 //     ModuleBase::WARNING_QUIT("ReadInput", "nspin must be 2 or
@@ -129,8 +129,7 @@ void ReadInput::item_others()
     }
     {
         Input_Item item("sc_scf_thr");
-        item.annotation = "Minimum number of outer scf loop before "
-                          "initializing lambda loop";
+        item.annotation = "Density error threshold for inner loop of spin-constrained SCF";
         read_sync_double(input.sc_scf_thr);
         item.check_value = [](const Input_Item& item, const Parameter& para) {
             if (para.input.sc_scf_thr <= 0.0)

source/module_io/test/support/INPUT

@@ -389,4 +389,3 @@ nsc_min                        4 #Minimum number of spin-constrained iteration
 sc_scf_nmin                    4 #Minimum number of outer scf loop before initializing lambda loop
 alpha_trial                    0.02 #Initial trial step size for lambda in eV/uB^2
 sccut                          4 #Maximal step size for lambda in eV/uB
-sc_file                        sc.json #file name for parameters used in non-collinear spin-constrained DFT (json format)

source/module_io/test_serial/read_input_item_test.cpp

@@ -1448,7 +1448,7 @@ TEST_F(InputTest, Item_test2)
         param.input.onsite_radius = 0.0;
         param.input.dft_plus_u = 1;
         it->second.reset_value(it->second, param);
-        EXPECT_EQ(param.input.onsite_radius, 5.0);
+        EXPECT_EQ(param.input.onsite_radius, 3.0);
     }
     { // hubbard_u
         auto it = find_label("hubbard_u", readinput.input_lists);
@@ -1588,7 +1588,7 @@ TEST_F(InputTest, Item_test2)
     }
     { // sc_scf_thr
         auto it = find_label("sc_scf_thr", readinput.input_lists);
-        param.input.sc_scf_thr = 1e-3;
+        param.input.sc_scf_thr = -1e-3;
         testing::internal::CaptureStdout();
         EXPECT_EXIT(it->second.check_value(it->second, param), ::testing::ExitedWithCode(0), "");
         output = testing::internal::GetCapturedStdout();

source/module_io/test_serial/rho_io_test.cpp

@@ -111,7 +111,6 @@ TEST_F(RhoIOTest, Write)
     ucell->atoms[0].tau[0] = ModuleBase::Vector3<double>(0.0, 0.0, 0.0);
     ucell->atoms[0].tau[1] = ModuleBase::Vector3<double>(-0.75, 0.75, 0.75);
     ucell->atoms[0].ncpp.zv = 4;
-    ucell->atoms[1].ncpp.zv = 4;
     Parallel_Grid pgrid(nx, ny, nz, nz, nrxx, nz, 1);
     ModuleIO::read_vdata_palgrid(pgrid, my_rank, ofs_running, "support/SPIN1_CHG.cube", rho[0], ucell->nat);
     ModuleIO::write_vdata_palgrid(pgrid, rho[0], 0, nspin, 0, "test_write_vdata_palgrid.cube", 0.461002, ucell, 11, 1);

source/module_psi/test/psi_initializer_unit_test.cpp

@@ -153,9 +153,9 @@ class PsiIntializerUnitTest : public ::testing::Test {
             this->p_ucell->atoms[0].angle1.resize(1, 0.0);
             this->p_ucell->atoms[0].angle2.resize(1, 0.0);
             // atom position
-            this->p_ucell->atoms[0].tau[0] = {0.0, 0.0, 0.0};
-            this->p_ucell->atoms[0].taud[0] = {0.25, 0.25, 0.25};
-            this->p_ucell->atoms[0].mbl[0] = {0, 0, 0};
+            this->p_ucell->atoms[0].tau.resize(1, {0.0, 0.0, 0.0});
+            this->p_ucell->atoms[0].taud.resize(1, {0.25, 0.25, 0.25});
+            this->p_ucell->atoms[0].mbl.resize(1, {0, 0, 0});
             // atom pseudopotential
             if(this->p_ucell->pseudo_fn != nullptr) { delete[] this->p_ucell->pseudo_fn;
 }

tests/integrate/260_NO_DJ_PK_PU_AFM_URAMPING/INPUT

@@ -31,5 +31,6 @@ dft_plus_u    1
 orbital_corr    2 -1
 hubbard_u    5.0 0.0
 uramping     2.5
+onsite_radius   5.0
 pseudo_dir	../../PP_ORB
 orbital_dir	../../PP_ORB