Refactor ESolver_DirectMin_LCAO: Remove unused methods and clean up commented-out code

Author: Kai Luo

source/source_esolver/esolver_directmin_lcao.cpp

@@ -212,7 +212,7 @@ void ESolver_DirectMin_LCAO::runner(UnitCell& ucell, const int istep)
         // Route 2: Joint optimization on product manifold
         std::cout << "Using joint optimization (Route 1)" << std::endl;
         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;
@@ -287,10 +287,6 @@ void ESolver_DirectMin_LCAO::initialize(UnitCell& ucell, const Input_para& inp)
 }
 
 
-void ESolver_DirectMin_LCAO::setup_pw_basis(UnitCell& ucell, const Input_para& inp)
-{
-    // Implementation of setup_pw_basis
-}
 
 
 // template <typename TK, typename TR>
@@ -332,15 +328,6 @@ 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);
-        // }
     }
     else 
     {
@@ -631,47 +618,6 @@ 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
-//     {
-//         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");
-
-//     if (this->solver == nullptr)
-//     {
-//         std::cout << "[DirectMin] Joint optimization solver not initialized." << std::endl;
-//         return;
-//     }
-
-//     std::cout << "[DirectMin] Running joint solver." << std::endl;
-
-//     this->solver->Run();
-
-//     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

@@ -82,8 +82,7 @@ class ESolver_DirectMin_LCAO : public ESolver_DirectMin
 
    // Main initialization and setup functions
    void initialize(UnitCell& ucell, const Input_para& inp);
-   void setup_lcao_basis(UnitCell& ucell, const Input_para& inp);
-   void setup_pw_basis(UnitCell& ucell, const Input_para& inp);
+
    void setup_problem(UnitCell& ucell, const Input_para& inp);
    void setup_solver(UnitCell& ucell, const Input_para& inp);
    void setup_params(UnitCell& ucell, const Input_para& inp);
@@ -98,10 +97,6 @@ class ESolver_DirectMin_LCAO : public ESolver_DirectMin
    void optimize_orbitals_fixed_occupations();
    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);
 
    // Convergence checking
    bool check_convergence() const;