Refactor initialization methods: Move rdmft_init_method to Input_para as directmin_init_method and update related input handling

Author: Kai Luo

source/source_esolver/esolver_directmin_lcao.cpp

@@ -240,7 +240,7 @@ void ESolver_DirectMin_LCAO::initialize(UnitCell& ucell, const Input_para& inp)
         // Get RDMFT parameters from PARAM.rdmftp
         this->rdmft_loop_layer_ = inp.rdmftp.rdmft_loop_layer;
         this->xc_functional_ = inp.rdmftp.rdmft_xc_functional;
-        this->init_method_ = inp.rdmftp.rdmft_init_method;
+    this->init_method_ = inp.directmin_init_method;
 
         // Parameters for hybrid optimization (rdmft_loop_layer = 2)
         if(this->rdmft_loop_layer_ == 2)
@@ -362,7 +362,13 @@ void ESolver_DirectMin_LCAO::setup_solver(UnitCell& ucell, const Input_para& inp
     else if (inp.directmin_objective == "rdmft") 
     {
         X = this->prob->GetDomain()->RandominManifold();
-
+    // check if directmin_init_method is "ks", then we need to get the KS wavefunctions and occupations
+    // (was rdmft_init_method)
+        // from the previous SCF calculation
+        if (this->init_method_ == "ks")
+        {
+            
+        }
     }
 
     // next set up the solver based on directmin_solver, sd, cg, bfgs, etc.

source/source_esolver/esolver_directmin_lcao_old.cpp

@@ -235,7 +235,7 @@ void ESolver_DirectMin_LCAO::initialize(UnitCell& ucell, const Input_para& inp)
         // Get RDMFT parameters from PARAM.rdmftp
         this->rdmft_loop_layer_ = inp.rdmftp.rdmft_loop_layer;
         this->xc_functional_ = inp.rdmftp.rdmft_xc_functional;
-        this->init_method_ = inp.rdmftp.rdmft_init_method;
+        this->init_method_ = inp.directmin_init_method;
 
         // Parameters for hybrid optimization (rdmft_loop_layer = 2)
         if(this->rdmft_loop_layer_ == 2)

source/source_io/module_parameter/input_parameter.h

@@ -688,6 +688,7 @@ struct Input_para
 
 
 
+    std::string directmin_init_method = "ks"; // method for initializing the natural orbitals and occupation numbers (was rdmft_init_method)
     RDMFT_para rdmftp; // parameter for rdmft calculation
 
     // ==============   #Parameters (22.EXX PW) =====================

source/source_io/module_parameter/rdmft_parameter.h

@@ -15,7 +15,7 @@ struct RDMFT_para
     int rdmft_loop_layer = 1;
 
     std::string   rdmft_xc_functional = "power"; // functional type: muller, power, hf, pnof etc.
-    std::string   rdmft_init_method = "ks"; // method for initializing the natural orbitals and occupation numbers
+    // std::string   rdmft_init_method = "ks"; // moved to input_parameter.h as directmin_init_method
     std::string   rdmft_solver_method = "cg"; // solver method for the optimization, such as sd, cg, bfgs
 
     double rdmft_tole = 1e-6; // tolerance of energy for optimization

source/source_io/read_input_item_directmin.cpp

@@ -11,6 +11,13 @@ namespace ModuleIO
 {
 void ReadInput::item_directmin()
 {
+    {
+        Input_Item item("directmin_init_method");
+        item.annotation = "Initialization method for natural orbitals and occupations (was rdmft_init_method)";
+        read_sync_string(input.directmin_init_method);
+        this->add_item(item);
+    }
+
     // Follow exactly the order in input_parameter.h
     {
         Input_Item item("directmin_objective");

source/source_io/read_input_item_rdmft.cpp

@@ -32,12 +32,7 @@ void ReadInput::item_rdmft()
         this->add_item(item);
     }
 
-    {
-        Input_Item item("rdmft_init_method");
-        item.annotation = "Initialization method for natural orbitals and occupations";
-        read_sync_string(rdmftp_private.rdmft_init_method);
-        this->add_item(item);
-    }
+    // removed rdmft_init_method: now handled as directmin_init_method in input_parameter.h
 
     {
         Input_Item item("rdmft_solver_method");