fix INPUT problem

Author: Fei Yang

source/source_io/module_parameter/input_parameter.h

@@ -6,10 +6,6 @@
 #include <string>
 #include <vector>
 
-struct RelaxMethodParam {
-    std::string method;
-    std::string param;
-};
 
 // It stores all input parameters both defined in INPUT file and not defined in
 // INPUT file
@@ -154,7 +150,7 @@ struct Input_para
 
     // ==============   #Parameters (4.Relaxation) ===========================
     std::string relax_method = "cg"; ///< methods to move_ion: sd, bfgs, cg...
-    RelaxMethodParam relax_method_param={"cg","1"};
+    std::string relax_method_param = "1";
     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

@@ -16,20 +16,18 @@ void ReadInput::item_relax()
         item.read_value = [](const Input_Item& item, Parameter& para) {
         if(item.get_size()==1)
         {
-            para.input.relax_method_param.method=item.str_values[0];
-            para.input.relax_method = para.input.relax_method_param.method;
-            para.input.relax_method_param.param = "1"; 
+            para.input.relax_method = item.str_values[0];
+            para.input.relax_method_param = "1"; 
         }
         else if(item.get_size()==2)
         {
-            para.input.relax_method_param.method=item.str_values[0];
-            para.input.relax_method = para.input.relax_method_param.method;
-            para.input.relax_method_param.param = item.str_values[1]; 
+            para.input.relax_method = item.str_values[0];
+            para.input.relax_method_param = item.str_values[1];
         }
         };
         item.check_value = [](const Input_Item& item, const Parameter& para) {          
-        const std::vector<std::string> relax_methods = {"cg", "sd", "cg_bfgs","bfgs","lbfgs"};
-        if (std::find(relax_methods.begin(), relax_methods.end(), para.input.relax_method_param.method) == relax_methods.end()) {
+        const std::vector<std::string> relax_methods = {"cg", "sd", "cg_bfgs","lbfgs","bfgs"};
+        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);
         }

source/source_relax/ions_move_basic.cpp

@@ -24,7 +24,7 @@ double Ions_Move_Basic::best_xxx = 1.0;
 
 int Ions_Move_Basic::out_stru = 0;
 std::string Ions_Move_Basic::relax_method = "bfgs";
-RelaxMethodParam Ions_Move_Basic::relax_method_param;
+std::string Ions_Move_Basic::relax_method_param = "1";
 
 void Ions_Move_Basic::setup_gradient(const UnitCell &ucell, const ModuleBase::matrix &force, double *pos, double *grad)
 {

source/source_relax/ions_move_basic.h

@@ -3,7 +3,6 @@
 
 #include "source_base/matrix.h"
 #include "source_cell/unitcell.h"
-#include "source_io/module_parameter/input_parameter.h"
 
 namespace Ions_Move_Basic
 {
@@ -24,7 +23,7 @@ extern double relax_bfgs_init;  // initial value of trust radius,
 extern double best_xxx;         // the last step length of cg , we use it as  bfgs`s initial step length
 extern std::string relax_method; // relaxation method,
 extern int out_stru; // output the structure or not
-extern RelaxMethodParam relax_method_param;
+extern std::string relax_method_param;
 // funny way to pass this parameter, but nevertheless
 
 //----------------------------------------------------------------------------

source/source_relax/ions_move_methods.cpp

@@ -16,7 +16,7 @@ void Ions_Move_Methods::allocate(const int &natom)
 {
     Ions_Move_Basic::dim = natom * 3;
 
-    if (Ions_Move_Basic::relax_method_param.method == "bfgs"&&Ions_Move_Basic::relax_method_param.param != "1")
+    if (Ions_Move_Basic::relax_method == "bfgs"&&Ions_Move_Basic::relax_method_param != "1")
     {
         this->bfgs.allocate();
     }
@@ -33,7 +33,7 @@ void Ions_Move_Methods::allocate(const int &natom)
         this->cg.allocate();
         this->bfgs.allocate(); // added by pengfei  13-8-8
     }
-    else if(Ions_Move_Basic::relax_method_param.method == "bfgs"&&Ions_Move_Basic::relax_method_param.param == "1")
+    else if(Ions_Move_Basic::relax_method == "bfgs"&&Ions_Move_Basic::relax_method_param == "1")
     {
         this->bfgs_trad.allocate(natom);       
     }
@@ -56,10 +56,9 @@ void Ions_Move_Methods::cal_movement(const int &istep,
                                      UnitCell &ucell)
 {
     ModuleBase::TITLE("Ions_Move_Methods", "init");
-
     // Ions_Move_Basic::istep = istep;
     Ions_Move_Basic::istep = force_step;
-    if (Ions_Move_Basic::relax_method_param.method == "bfgs"&&Ions_Move_Basic::relax_method_param.param != "1")
+    if (Ions_Move_Basic::relax_method == "bfgs"&&Ions_Move_Basic::relax_method_param != "1")
     {
         // move_ions
         // output tau
@@ -78,7 +77,7 @@ void Ions_Move_Methods::cal_movement(const int &istep,
     {
         cg.start(ucell, f, etot); // added by pengfei 13-8-10
     }
-    else if(Ions_Move_Basic::relax_method_param.method == "bfgs"&&Ions_Move_Basic::relax_method_param.param == "1")
+    else if(Ions_Move_Basic::relax_method == "bfgs"&&Ions_Move_Basic::relax_method_param == "1")
     {
         bfgs_trad.relax_step(f,ucell);        
     }