change input parameters

Author: Fei Yang

source/source_io/input_conv.cpp

@@ -190,6 +190,7 @@ void Input_Conv::Convert()
     Ions_Move_Basic::relax_bfgs_init = PARAM.inp.relax_bfgs_init;
     Ions_Move_Basic::out_stru = PARAM.inp.out_stru; // mohan add 2012-03-23
     Ions_Move_Basic::relax_method = PARAM.inp.relax_method;
+    Ions_Move_Basic::relax_method_param = PARAM.inp.relax_method_param;
     Lattice_Change_Basic::fixed_axes = PARAM.inp.fixed_axes;
 
 

source/source_io/module_parameter/input_parameter.h

@@ -8,7 +8,7 @@
 
 struct RelaxMethodParam {
     std::string method;
-    int param = 1;
+    std::string param;
 };
 
 // It stores all input parameters both defined in INPUT file and not defined in

source/source_io/read_input_item_relax.cpp

@@ -11,23 +11,36 @@ void ReadInput::item_relax()
 {
     {
         Input_Item item("relax_method");
-        item.annotation = "cg [param]; bfgs [param]; ...";
+        item.annotation = "cg; bfgs; sd; cg; cg_bfgs;";
         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;
+            para.input.relax_method_param.method=item.str_values[0];
+            para.input.relax_method = para.input.relax_method_param.method;
+        if(item.get_size()==1)
+        {
+            para.input.relax_method_param.param = "1"; 
         }
+        else
+        {
+            para.input.relax_method_param.param = item.str_values[1]; 
+        }
+
+        // std::istringstream iss(item.str_values[0]);
+        // iss >> para.input.relax_method_param.method;
+        // if (!(iss >> para.input.relax_method_param.param)) {
+        //     std::cout << "No parameter provided for relax_method_param.param, default to 1" << std::endl;
+        // 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", "sd","bfgs_old" "cg_bfgs","bfgs","lbfgs"};
+        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::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);

source/source_relax/ions_move_basic.cpp

@@ -24,6 +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;
 
 void Ions_Move_Basic::setup_gradient(const UnitCell &ucell, const ModuleBase::matrix &force, double *pos, double *grad)
 {

source/source_relax/ions_move_basic.h

@@ -3,6 +3,7 @@
 
 #include "source_base/matrix.h"
 #include "source_cell/unitcell.h"
+#include "source_io/module_parameter/input_parameter.h"
 
 namespace Ions_Move_Basic
 {
@@ -23,6 +24,7 @@ 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;
 // 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 == "bfgs")
+    if (Ions_Move_Basic::relax_method_param.method == "bfgs"&&Ions_Move_Basic::relax_method_param.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 == "bfgs_trad")
+    else if(Ions_Move_Basic::relax_method_param.method == "bfgs"&&Ions_Move_Basic::relax_method_param.param == "1")
     {
         this->bfgs_trad.allocate(natom);       
     }
@@ -59,8 +59,7 @@ void Ions_Move_Methods::cal_movement(const int &istep,
 
     // Ions_Move_Basic::istep = istep;
     Ions_Move_Basic::istep = force_step;
-
-    if (Ions_Move_Basic::relax_method == "bfgs_old")
+    if (Ions_Move_Basic::relax_method_param.method == "bfgs"&&Ions_Move_Basic::relax_method_param.param != "1")
     {
         // move_ions
         // output tau
@@ -79,7 +78,7 @@ 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 == "bfgs")
+    else if(Ions_Move_Basic::relax_method_param.method == "bfgs"&&Ions_Move_Basic::relax_method_param.param == "1")
     {
         bfgs_trad.relax_step(f,ucell);        
     }

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_old
+relax_method     bfgs 2
 relax_new        0
 
 # Self-Consistent Field