DFT+U refactor, step 6

AGENTS.md

@@ -99,6 +99,9 @@ rules. Read the complete governance document before making or reviewing changes:
 - Member -> free function: inventory `this->` reads; pass as params (const
   for config, ref for mutable state); move only when body is `this`-free;
   keep thin wrapper; compile each step.
+- Extract a base-class nested-vector member in three steps (hold + forward,
+  switch writers, delete legacy) so no commit mixes old-storage writes with
+  new-storage reads.
 
 ## Local Commands
 

source/Makefile.Objects

@@ -746,9 +746,9 @@ OBJS_SRCPW=h_ewald_pw.o\
     setup_pwwfc.o\
     update_cell_pw.o\
     dftu_base.o\
-    dftu_output.o\
-    dftu_tools_pw.o\
-    dftu_cal_occ_pw.o\
+    dftu_base_io.o\
+    dftu_base_occ.o\
+    dftu_base_tools.o\
     setup_dftu_pw.o\
     deltaspin_pw.o\
     force_pw.o\

source/source_esolver/esolver_ks.cpp

@@ -13,7 +13,7 @@
 #include "source_hamilt/module_xc/xc_functional.h"
 #include "source_io/module_output/output_log.h" // use write_head
 #include "source_estate/elecstate_print.h" // print_etot
-#include "source_lcao/module_dftu/dftu_lcao.h" // mohan add 2025-11-07
+#include "source_lcao/module_dftu/dftu_nao.h" // mohan add 2025-11-07
 #include "source_hamilt/module_xc/general_exx_info.h" // for init_general_exx_info
 
 namespace ModuleESolver

source/source_esolver/esolver_ks.h

@@ -8,7 +8,7 @@
 #include "source_hamilt/hamilt.h"                      // use Hamiltonian
 #include "source_hamilt/hamilt_base.h"                 // use Hamiltonian base class
 #include "source_hamilt/module_xc/general_exx_info.h"  // ESolver owns General_Exx_Info value
-#include "source_lcao/module_dftu/dftu_lcao.h"              // mohan add 20251107
+#include "source_lcao/module_dftu/dftu_nao.h"              // mohan add 20251107
 #include "source_pw/module_pwdft/vnl_pw.h"
 
 namespace ModuleESolver

source/source_esolver/esolver_ks_pw.cpp

@@ -202,7 +202,7 @@ void ESolver_KS_PW<T, Device>::iter_init(UnitCell& ucell, const int istep, const
 
     // update local occupations for DFT+U
     // should before lambda loop in DeltaSpin
-    pw::iter_init_dftu_pw(iter,
+    DFTU_BASE::iter_init_dftu_pw(iter,
                           istep,
                           this->dftu,
                           this->stp.template get_psi_t<T, Device>(),

source/source_esolver/lcao_others.cpp

@@ -15,7 +15,7 @@
 #include "source_lcao/hamilt_lcao.h"
 #include "source_lcao/lcao_domain.h"
 #include "source_lcao/module_deltaspin/spin_constrain.h"
-#include "source_lcao/module_dftu/dftu_lcao.h"
+#include "source_lcao/module_dftu/dftu_nao.h"
 #include "source_lcao/module_operator_lcao/op_exx_lcao.h"
 #include "source_lcao/module_operator_lcao/operator_lcao.h"
 

source/source_estate/CMakeLists.txt

@@ -42,6 +42,7 @@ list(APPEND objects
     module_charge/symm_rhog.cpp
     fp_energy.cpp
     occupy.cpp
+    occ_matrix.cpp
     param_update.cpp
     setup_estate_pw.cpp
     update_pot.cpp

source/source_estate/module_charge/chgmixing.cpp

@@ -1,6 +1,6 @@
 #include "source_estate/module_charge/chgmixing.h"
 #include "source_estate/update_pot.h"
-#include "source_lcao/module_dftu/dftu_lcao.h"
+#include "source_lcao/module_dftu/dftu_nao.h"
 #include "source_lcao/module_deltaspin/spin_constrain.h"
 
 void module_charge::chgmixing_ks(const int iter, // scf iteration number