Refactor

Author: Flying-dragon-boxing

source/source_esolver/esolver_ks_pw.cpp

@@ -599,9 +599,7 @@ void ESolver_KS_PW<T, Device>::iter_finish(UnitCell& ucell, const int istep, int
                 }
                 else if (PARAM.inp.exx_thr_type == "density")
                 {
-                    conv_esolver = exx_helper.cal_psi_diff(this->kspw_psi) < PARAM.inp.exx_psi_thr
-                                   || exx_helper.exx_after_converge(iter);
-                    exx_helper.set_psi(this->kspw_psi);
+                    conv_esolver = exx_helper.exx_after_converge(iter);
                 }
                 if (!conv_esolver)
                 {

source/source_io/module_parameter/input_parameter.h

@@ -654,7 +654,7 @@ struct Input_para
     // EXX for planewave basis, rhx0820 2025-03-10
     bool exxace = true; // exxace, exact exchange for planewave basis, https://doi.org/10.1021/acs.jctc.6b00092
     bool exx_gamma_extrapolation = true; // gamma point extrapolation for exx, https://doi.org/10.1103/PhysRevB.79.205114
-    std::string exx_thr_type = "energy"; // threshold type for exx outer loop, energy or density
+    std::string exx_thr_type = "density"; // threshold type for exx outer loop, energy or density
     double exx_ene_thr = 1e-5; // threshold for exx outer loop when exx_thr_type = energy
 
     // ====   #Parameters (23.XC external parameterization) ========

source/source_io/read_input_item_other.cpp

@@ -545,6 +545,32 @@ void ReadInput::item_others()
         read_sync_bool(input.exx_gamma_extrapolation);
         this->add_item(item);
     }
+    {
+        Input_Item item("exx_thr_type");
+        item.annotation = "threshold type for exx outer loop, energy or density";
+        read_sync_string(input.exx_thr_type);
+        item.check_value = [](const Input_Item& item, const Parameter& para) {
+            std::string thr_type = para.input.exx_thr_type;
+            std::transform(thr_type.begin(), thr_type.end(), thr_type.begin(), ::tolower);
+            if (thr_type != "energy" && thr_type != "density")
+            {
+                ModuleBase::WARNING_QUIT("ReadInput", "exx_thr_type should be energy or density");
+            }
+        };
+        this->add_item(item);
+    }
+    {
+        Input_Item item("exx_ene_thr");
+        item.annotation = "threshold for exx outer loop when exx_thr_type = energy";
+        read_sync_double(input.exx_ene_thr);
+        item.check_value = [](const Input_Item& item, const Parameter& para) {
+            if (para.input.exx_ene_thr <= 0)
+            {
+                ModuleBase::WARNING_QUIT("ReadInput", "exx_ene_thr must > 0");
+            }
+        };
+        this->add_item(item);
+    }
 
 }
 } // namespace ModuleIO