Refactor ESolver classes: Remove old LCAO solver and implement new RDMFT LCAO solver

- Deleted the obsolete ESolver_DirectMin_LCAO class and its header file.
- Introduced the ESolver_RDMFT_LCAO class with comprehensive methods for RDMFT optimization.
- Implemented initialization, problem setup, solver configuration, and hybrid optimization methods.
- Added support for orbital and occupation optimization with respective solvers.
- Enhanced convergence checking and iteration information logging.
- Updated includes and namespaces for proper compilation and functionality.

Author: Kai Luo

source/source_esolver/CMakeLists.txt

@@ -4,8 +4,6 @@ list(APPEND objects
     esolver_fp.cpp
     esolver_ks_pw.cpp
     esolver_ks_lcaopw.cpp
-    esolver_directmin.cpp #kluo added 2025-10-16
-    # esolver_directmin_rdmft.cpp #kluo added 2025-10-16
     # esolver_rdmft_pw.cpp #kluo added 2025-05-06
     esolver_sdft_pw.cpp
     esolver_lj.cpp
@@ -20,13 +18,13 @@ if(ENABLE_LCAO)
   list(APPEND objects
       esolver_ks_lcao.cpp
       esolver_ks_lcao_tddft.cpp
-      esolver_directmin_lcao.cpp #kluo added 2025-05-06
       lcao_before_scf.cpp
       lcao_after_scf.cpp
       esolver_gets.cpp
       lcao_others.cpp
       esolver_dm2rho.cpp
 
+      esolver_rdmft_lcao.cpp #kluo added 2025-05-06
       directmin_problems/test.cpp
       directmin_problems/rdmft_lcao.cpp #kluo added 2025-10-16
   #     directmin_problems/rdmft_tools.cpp #kluo added 2025-10-16

source/source_esolver/esolver.cpp

@@ -23,7 +23,7 @@ extern "C"
 
 #include <stdexcept>
 
-#include "esolver_directmin_lcao.h" // kluo added 2025-05-06
+#include "esolver_rdmft_lcao.h" // kluo added 2025-05-06
 // #include "esolver_rdmft_pw.h"  // kluo added 2025-05-06
 
 namespace ModuleESolver
@@ -251,25 +251,15 @@ ESolver* init_esolver(const Input_para& inp, UnitCell& ucell)
     {
         if (PARAM.globalv.gamma_only_local)
         {
-            return new ESolver_DirectMin_LCAO(); // will add type later
+            return new ESolver_RDMFT_LCAO<double, double>(); // will add type later
         }
         else 
         {
-            return new ESolver_DirectMin_LCAO(); 
+            return new ESolver_RDMFT_LCAO<std::complex<double>,  double>();
         }
     }
 
-    // else if (esolver_type == "rdmft_lcao")  // kluo added 2025-05-06
-    // {
-    //     if (PARAM.globalv.gamma_only_local)
-    //     {
-    //         return new ESolver_DirectMin<double, double>();
-    //     }
-    //     else 
-    //     {
-    //         return new ESolver_DirectMin<std::complex<double>, double>();
-    //     }
-    // }
+
     else if (esolver_type == "ksdft_lcao_tddft")
     {
         if (PARAM.inp.nspin < 4)