Refactor ESolver_DirectMin_LCAO: Enhance parameter checking and clean up commented-out optimization methods

Author: Kai Luo

source/source_esolver/directmin_problems/rdmft_lcao.cpp

@@ -85,12 +85,16 @@ RDMFT_LCAO<TK, TR>::RDMFT_LCAO(UnitCell& ucell, const Input_para& inp)
     {
         this->mani_st = new Stiefel(stiefel_n, stiefel_p);
         this->mani_st->ChooseParamsSet1(); // change later
+        this->mani_st->CheckParams();
+
         this->mani = new ProductManifold(numoftypes, this->mani_st, multitude, this->mani_euc, multitude);
     }
     else
     {
         this->mani_cst = new CStiefel(stiefel_n, stiefel_p);
         this->mani_cst->ChooseParamsSet1(); // change later
+        this->mani_cst->CheckParams();
+
         this->mani = new ProductManifold(numoftypes, this->mani_cst, multitude, this->mani_euc, multitude);
     }
 
@@ -135,6 +139,8 @@ template <typename TK, typename TR>
 realdp RDMFT_LCAO<TK, TR>::f(const Variable& x) const
 {
     this->rdmft_solver.cal_Energy(1); // 1 means not to calculate forces here
+
+    std::cout << "Called f() in RDMFT_LCAO, Etotal = " << this->rdmft_solver.Etotal << std::endl;
     return this->rdmft_solver.Etotal;
 }
 

source/source_esolver/esolver_directmin_lcao.cpp

@@ -211,7 +211,8 @@ void ESolver_DirectMin_LCAO::runner(UnitCell& ucell, const int istep)
     if (this->rdmft_loop_layer_ == 1) {
         // Route 2: Joint optimization on product manifold
         std::cout << "Using joint optimization (Route 1)" << std::endl;
-        this->run_joint_optimization(ucell);
+        this->solver->Run();
+        
     } else if (this->rdmft_loop_layer_ == 2) {
         // Route 1: Hybrid two-level optimization
         std::cout << "Using hybrid two-level optimization (Route 2)" << std::endl;
@@ -331,15 +332,15 @@ void ESolver_DirectMin_LCAO::setup_problem(UnitCell& ucell, const Input_para& in
             ModuleBase::WARNING_QUIT("ESolver_DirectMin_LCAO", "Only LCAO basis is supported for RDMFT in DirectMin");
         }
 
-        // check optimization route
-        if(inp.rdmftp.rdmft_loop_layer  == 1)
-        {
-            this->setup_joint_optimization(ucell, inp);
-        }
-        else if(inp.rdmftp.rdmft_loop_layer == 2)
-        {
-            this->setup_hybrid_optimization(ucell, inp);
-        }
+        // // check optimization route
+        // if(inp.rdmftp.rdmft_loop_layer  == 1)
+        // {
+        //     this->setup_joint_optimization(ucell, inp);
+        // }
+        // else if(inp.rdmftp.rdmft_loop_layer == 2)
+        // {
+        //     this->setup_hybrid_optimization(ucell, inp);
+        // }
     }
     else 
     {
@@ -381,6 +382,7 @@ void ESolver_DirectMin_LCAO::setup_solver(UnitCell& ucell, const Input_para& inp
     else if (inp.directmin_objective == "rdmft") 
     {
         X = this->prob->GetDomain()->RandominManifold();
+
     }
 
     // next set up the solver based on directmin_solver, sd, cg, bfgs, etc.
@@ -629,46 +631,47 @@ void ESolver_DirectMin_LCAO::optimize_occupations_fixed_orbitals()
     std::cout << "[DirectMin] Running occupation solver (stub)." << std::endl;
 }
 
-void ESolver_DirectMin_LCAO::setup_joint_optimization(UnitCell& ucell, const Input_para& inp)
-{
-    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "setup_joint_optimization", "Stub implementation");
-
-    if (inp.directmin_objective == "test")
-    {
-        this->prob = new TEST(ucell, inp);
-    }
-    else
-    {
-        std::cout << "[DirectMin] RDMFT joint optimization problem setup is not implemented yet." << std::endl;
-        this->prob = nullptr;
-    }
-
-    if (this->prob != nullptr)
-    {
-        Manifold* space = this->prob->GetDomain();
-        if (space != nullptr)
-        {
-            this->X = space->RandominManifold();
-        }
-    }
-}
+// void ESolver_DirectMin_LCAO::setup_joint_optimization(UnitCell& ucell, const Input_para& inp)
+// {
+//     ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "setup_joint_optimization", "Stub implementation");
+
+//     if (inp.directmin_objective == "test")
+//     {
+//         this->prob = new TEST(ucell, inp);
+//     }
+//     else
+//     {
+//         this->prob = new RDMFT_LCAO
+//         // std::cout << "[DirectMin] RDMFT joint optimization problem setup is not implemented yet." << std::endl;
+//         // this->prob = nullptr;
+//     }
+
+//     if (this->prob != nullptr)
+//     {
+//         Manifold* space = this->prob->GetDomain();
+//         if (space != nullptr)
+//         {
+//             this->X = space->RandominManifold();
+//         }
+//     }
+// }
 
-void ESolver_DirectMin_LCAO::run_joint_optimization(UnitCell& /*ucell*/)
-{
-    ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "run_joint_optimization", "Stub implementation");
+// void ESolver_DirectMin_LCAO::run_joint_optimization(UnitCell& /*ucell*/)
+// {
+//     ModuleBase::GlobalFunc::OUT(GlobalV::ofs_running, "run_joint_optimization", "Stub implementation");
 
-    if (this->solver == nullptr)
-    {
-        std::cout << "[DirectMin] Joint optimization solver not initialized." << std::endl;
-        return;
-    }
+//     if (this->solver == nullptr)
+//     {
+//         std::cout << "[DirectMin] Joint optimization solver not initialized." << std::endl;
+//         return;
+//     }
 
-    std::cout << "[DirectMin] Running joint solver." << std::endl;
+//     std::cout << "[DirectMin] Running joint solver." << std::endl;
 
-    this->solver->Run();
+//     this->solver->Run();
 
-    std::cout << "[DirectMin] Joint optimization complete." << std::endl;
-}
+//     std::cout << "[DirectMin] Joint optimization complete." << std::endl;
+// }
 
 // Add missing utility methods
 void ESolver_DirectMin_LCAO::print_iteration_info(int iter, double energy, double grad_norm) const

source/source_esolver/esolver_directmin_lcao.h

@@ -99,9 +99,9 @@ class ESolver_DirectMin_LCAO : public ESolver_DirectMin
    void optimize_occupations_fixed_orbitals();
 
    // Route 2: Joint optimization functions  
-   void setup_joint_optimization(UnitCell& ucell, const Input_para& inp);
-   void setup_multimanifold_problem(UnitCell& ucell, const Input_para& inp);
-   void run_joint_optimization(UnitCell& ucell);
+  //  void setup_joint_optimization(UnitCell& ucell, const Input_para& inp);
+  //  void setup_multimanifold_problem(UnitCell& ucell, const Input_para& inp);
+  //  void run_joint_optimization(UnitCell& ucell);
 
    // Convergence checking
    bool check_convergence() const;