Refactor setup_solver in ESolver_DirectMin_LCAO: Remove redundant domain checks and enhance logging for KS solver convergence

Author: Kai Luo

source/source_esolver/esolver_directmin_lcao.cpp

@@ -382,13 +382,13 @@ void ESolver_DirectMin_LCAO::setup_solver(UnitCell& ucell, const Input_para& inp
     // for the moment, use random use random orbitals and fixed weights
     else if (inp.directmin_objective == "rdmft") 
     {
-        Manifold* domain = this->prob->GetDomain();
-        if (domain == nullptr)
-        {
-            ModuleBase::WARNING_QUIT("ESolver_DirectMin_LCAO", "RDMFT problem domain is undefined");
-        }
+        // Manifold* domain = this->prob->GetDomain();
+        // if (domain == nullptr)
+        // {
+        //     ModuleBase::WARNING_QUIT("ESolver_DirectMin_LCAO", "RDMFT problem domain is undefined");
+        // }
 
-        Variable initial_variable = domain->RandominManifold();
+        Variable initial_variable =this->prob->GetDomain()->RandominManifold();
         bool seeded = false;
         std::string seed_error;
 
@@ -410,8 +410,21 @@ void ESolver_DirectMin_LCAO::setup_solver(UnitCell& ucell, const Input_para& inp
 
             try
             {
+                // temporarily use esolver_type=ksdft
+                inp.
                 p_esolver->before_all_runners(ucell, inp);
+
+                std::cout << "Setting up KS solver for seeding DirectMin variable" << std::endl;
                 p_esolver->runner(ucell, 0);
+                // check if the runner was successful
+                if (!p_esolver->conv_esolver )
+                {
+                    throw std::runtime_error("KS solver did not converge");
+                }
+                else
+                {
+                    std::cout << "KS solver converged successfully." << std::endl;
+                }
 
                 seeded = seed_variable_from_ks_solver(dynamic_cast<ESolver_KS_LCAO<double, double>*>(p_esolver),
                                                        dynamic_cast<RDMFT_LCAO<double, double>*>(this->prob),
@@ -449,6 +462,7 @@ void ESolver_DirectMin_LCAO::setup_solver(UnitCell& ucell, const Input_para& inp
         }
 
         X = std::move(initial_variable);
+        X.Print("Initial variable for DirectMin:");
     }
 
     // next set up the solver based on directmin_solver, sd, cg, bfgs, etc.