change input parameters

Author: Fei Yang

source/source_io/module_parameter/input_parameter.h

@@ -6,6 +6,11 @@
 #include <string>
 #include <vector>
 
+struct RelaxMethodParam {
+    std::string method;
+    int param = 1;
+};
+
 // It stores all input parameters both defined in INPUT file and not defined in
 // INPUT file
 struct Input_para
@@ -149,6 +154,7 @@ struct Input_para
 
     // ==============   #Parameters (4.Relaxation) ===========================
     std::string relax_method = "cg"; ///< methods to move_ion: sd, bfgs, cg...
+    RelaxMethodParam relax_method_param;
     bool relax_new = true;
     bool relax = false; ///< allow relaxation along the specific direction
     double relax_scale_force = 0.5;

source/source_io/read_input_item_relax.cpp

@@ -5,21 +5,41 @@
 
 namespace ModuleIO
 {
+
+
 void ReadInput::item_relax()
 {
     {
         Input_Item item("relax_method");
-        item.annotation = "cg; bfgs; sd; cg; cg_bfgs;";
+        item.annotation = "cg [param]; bfgs [param]; ...";
         read_sync_string(input.relax_method);
+        item.read_value = [](const Input_Item& item, Parameter& para) {
+    std::istringstream iss(para.input.relax_method);
+    iss >> para.input.relax_method_param.method;
+    if (!(iss >> para.input.relax_method_param.param)) {
+        para.input.relax_method_param.param = 1;
+    }
+};
         item.check_value = [](const Input_Item& item, const Parameter& para) {
-            const std::vector<std::string> relax_methods = {"cg", "bfgs_old", "sd", "cg_bfgs","bfgs","lbfgs"};
-            if (std::find(relax_methods.begin(),relax_methods.end(), para.input.relax_method)==relax_methods.end())
-            {
-                const std::string warningstr = nofound_str(relax_methods, "relax_method");
-                ModuleBase::WARNING_QUIT("ReadInput", warningstr);
-            }
+        const std::vector<std::string> relax_methods = {"cg", "sd","bfgs_old" "cg_bfgs","bfgs","lbfgs"};
+        if (std::find(relax_methods.begin(), relax_methods.end(), para.input.relax_method_param.method) == relax_methods.end()) {
+            const std::string warningstr = nofound_str(relax_methods, "relax_method");
+            ModuleBase::WARNING_QUIT("ReadInput", warningstr);
+        }
         };
         this->add_item(item);
+        // Input_Item item("relax_method");
+        // item.annotation = "cg; bfgs; sd; cg; cg_bfgs;";
+        // read_sync_string(input.relax_method);
+        // item.check_value = [](const Input_Item& item, const Parameter& para) {
+        //     const std::vector<std::string> relax_methods = {"cg", "bfgs_old", "sd", "cg_bfgs","bfgs","lbfgs"};
+        //     if (std::find(relax_methods.begin(),relax_methods.end(), para.input.relax_method)==relax_methods.end())
+        //     {
+        //         const std::string warningstr = nofound_str(relax_methods, "relax_method");
+        //         ModuleBase::WARNING_QUIT("ReadInput", warningstr);
+        //     }
+        // };
+        // this->add_item(item);
     }
     {
         Input_Item item("relax_new");

tests/01_PW/058_PW_RE_MB/INPUT

@@ -8,7 +8,7 @@ calculation      relax
 relax_nmax       2
 cal_force        1
 force_thr_ev     0.01
-relax_method     bfgs
+relax_method     bfgs_old
 relax_new        0
 
 # Self-Consistent Field

tests/01_PW/059_PW_RE_MB_traj/INPUT

@@ -16,7 +16,7 @@ scf_nmax  100
 relax_nmax      2
 cal_force       1
 force_thr_ev    0.01
-relax_method    bfgs_trad
+relax_method    bfgs
 
 #Parameters (4.Basis)
 basis_type  pw