Test: add tests for pw ldos

Author: YuLiu98

source/module_esolver/esolver_ks_lcao.cpp

@@ -421,7 +421,7 @@ void ESolver_KS_LCAO<TK, TR>::after_all_runners(UnitCell& ucell)
     }
 
     // out ldos
-    if (PARAM.inp.out_ldos)
+    if (PARAM.inp.out_ldos[0])
     {
         ModuleIO::Cal_ldos<TK>::cal_ldos_lcao(reinterpret_cast<elecstate::ElecStateLCAO<TK>*>(this->pelec),
                                               this->psi[0],

source/module_esolver/esolver_ks_pw.cpp

@@ -853,7 +853,7 @@ void ESolver_KS_PW<T, Device>::after_all_runners(UnitCell& ucell)
     }
 
     // out ldos
-    if (PARAM.inp.out_ldos)
+    if (PARAM.inp.out_ldos[0])
     {
         ModuleIO::Cal_ldos<std::complex<double>>::cal_ldos_pw(
             reinterpret_cast<elecstate::ElecStatePW<std::complex<double>>*>(this->pelec),

source/module_io/cal_ldos.cpp

@@ -43,7 +43,8 @@ void Cal_ldos<T>::cal_ldos_pw(const elecstate::ElecStatePW<std::complex<double>>
     fn << PARAM.globalv.global_out_dir << "LDOS_" << PARAM.inp.stm_bias << "eV"
        << ".cube";
 
-    ModuleIO::write_vdata_palgrid(pgrid, ldos.data(), 0, PARAM.inp.nspin, 0, fn.str(), 0, &ucell, 11, 0);
+    const int precision = PARAM.inp.out_ldos[1];
+    ModuleIO::write_vdata_palgrid(pgrid, ldos.data(), 0, PARAM.inp.nspin, 0, fn.str(), 0, &ucell, precision, 0);
 }
 
 #ifdef __LCAO

source/module_io/read_input_item_output.cpp

@@ -145,8 +145,17 @@ void ReadInput::item_output()
     }
     {
         Input_Item item("out_ldos");
-        item.annotation = "output local density of states";
-        read_sync_bool(input.out_ldos);
+        item.annotation = "output local density of states, second parameter controls the precision";
+        item.read_value = [](const Input_Item& item, Parameter& para) {
+            const size_t count = item.get_size();
+            if (count != 1 && count != 2)
+            {
+                ModuleBase::WARNING_QUIT("ReadInput", "out_ldos should have 1 or 2 values");
+            }
+            para.input.out_ldos[0] = assume_as_boolean(item.str_values[0]);
+            para.input.out_ldos[1] = (count == 2) ? std::stoi(item.str_values[1]) : 3;
+        };
+        sync_intvec(input.out_ldos, 2, 0);
         this->add_item(item);
     }
     {

source/module_io/read_input_item_postprocess.cpp

@@ -58,7 +58,7 @@ void ReadInput::item_postprocess()
         item.annotation = "bias voltage used to calculate ldos";
         read_sync_double(input.stm_bias);
         item.check_value = [](const Input_Item& item, const Parameter& para) {
-            if (para.input.out_ldos && para.input.stm_bias == 0.0)
+            if (para.input.out_ldos[0] && para.input.stm_bias == 0.0)
             {
                 ModuleBase::WARNING_QUIT("ReadInput", "a nonzero stm_bias is required for ldos calculation");
             }

source/module_io/test/read_input_ptest.cpp

@@ -201,7 +201,8 @@ TEST_F(InputParaTest, ParaRead)
     EXPECT_EQ(param.inp.out_wfc_pw, 0);
     EXPECT_EQ(param.inp.out_wfc_r, 0);
     EXPECT_EQ(param.inp.out_dos, 0);
-    EXPECT_EQ(param.inp.out_ldos, true);
+    EXPECT_EQ(param.inp.out_ldos[0], 1);
+    EXPECT_EQ(param.inp.out_ldos[1], 3);
     EXPECT_EQ(param.inp.out_band[0], 0);
     EXPECT_EQ(param.inp.out_band[1], 8);
     EXPECT_EQ(param.inp.out_proj_band, 0);

source/module_io/test/support/INPUT

@@ -65,7 +65,7 @@ out_pot                        2 #output realspace potential
 out_wfc_pw                     0 #output wave functions
 out_wfc_r                      0 #output wave functions in realspace
 out_dos                        0 #output energy and dos
-out_ldos                       True #output local density of states
+out_ldos                       1 #output local density of states, second parameter controls the precision
 out_band                       0 #output energy and band structure
 out_proj_band                  FaLse #output projected band structure
 restart_save                   f #print to disk every step for restart

source/module_io/test_serial/read_input_item_test.cpp

@@ -393,7 +393,7 @@ TEST_F(InputTest, Item_test)
     }
     { // stm_bias
         auto it = find_label("stm_bias", readinput.input_lists);
-        param.input.out_ldos = true;
+        param.input.out_ldos[0] = 1;
         param.input.stm_bias = 0.0;
 
         testing::internal::CaptureStdout();

source/module_parameter/input_parameter.h

@@ -363,7 +363,7 @@ struct Input_para
     int printe = 0;                       ///< Print out energy for each band for every printe step, default is scf_nmax
     std::vector<int> out_band = {0, 8};   ///< band calculation pengfei 2014-10-13
     int out_dos = 0;                      ///< dos calculation. mohan add 20090909
-    bool out_ldos = false;                ///< ldos calculation
+    std::vector<int> out_ldos = {0, 3};   ///< ldos calculation
     bool out_mul = false;                 ///< qifeng add 2019-9-10
     bool out_proj_band = false;           ///< projected band structure calculation jiyy add 2022-05-11
     std::string out_level = "ie";         ///< control the output information.

tests/integrate/101_PW_15_pseudopots/INPUT

@@ -23,3 +23,6 @@ smearing_sigma			0.002
 #Parameters (5.Mixing)
 mixing_type		broyden
 mixing_beta		0.7
+
+out_ldos              1
+stm_bias              2