Rename DFT+U LCAO files to reflect roles

Three LCAO DFT+U files had confusing names that hid which was the main implementation, the new operator, and the legacy operator. Rename for clarity:

  - dftu.h/.cpp -> dftu_lcao.h/.cpp   : Plus_U class (LCAO DFT+U physics, subclass of Plus_U_Base in dftu_base.h). The name now mirrors dftu_base.h.

  - dftu_lcao.h/.cpp -> dftu_lcao_op.h/.cpp : hamilt::DFTU operator (new method, dft_plus_u==1, onsite_radius projections). Operators now carry the _op suffix.

  - op_dftu_lcao.h/.cpp -> dftu_lcao_op_legacy.h/.cpp : hamilt::OperatorDFTU operator (old method, dft_plus_u==2, NAO first zeta projections, test-only). Renamed to mark it as legacy and group it with the new operator.

Class names are unchanged in this step (Plus_U, hamilt::DFTU, hamilt::OperatorDFTU); only filenames and #include paths change. Updated all ~40 includers across source_lcao, source_pw, source_esolver, source_estate, source_io, plus the module and test CMakeLists (the dftu_lcao_test links the new-operator cpp ../dftu_lcao_op.cpp, not the Plus_U cpp).

Author: abacus_fixer

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.h" // mohan add 2025-11-07
+#include "source_lcao/module_dftu/dftu_lcao.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.h"              // mohan add 20251107
+#include "source_lcao/module_dftu/dftu_lcao.h"              // mohan add 20251107
 #include "source_pw/module_pwdft/vnl_pw.h"
 
 namespace ModuleESolver

source/source_esolver/lcao_others.cpp

@@ -2,7 +2,7 @@
 #include "source_cell/cal_ux.h"
 #include "source_estate/module_charge/symm_rho.h"
 #include "source_lcao/hamilt_lcao.h"
-#include "source_lcao/module_dftu/dftu.h"
+#include "source_lcao/module_dftu/dftu_lcao.h"
 #include "source_hamilt/module_gint/gint.h"
 #include "source_base/formatter.h"
 #include "source_base/timer.h"

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.h"
+#include "source_lcao/module_dftu/dftu_lcao.h"
 #include "source_lcao/module_deltaspin/spin_constrain.h"
 
 void module_charge::chgmixing_ks(const int iter, // scf iteration number

source/source_estate/module_charge/chgmixing.h

@@ -6,7 +6,7 @@
 #include "source_estate/module_charge/charge_mixing.h" // use p_chgmix
 #include "source_io/module_parameter/input_parameter.h" // use Input_para
 #include "source_cell/unitcell.h"
-#include "source_lcao/module_dftu/dftu.h" // mohan add 2025-11-06
+#include "source_lcao/module_dftu/dftu_lcao.h" // mohan add 2025-11-06
 
 namespace module_charge
 {

source/source_io/module_ctrl/ctrl_scf_lcao.h

@@ -9,7 +9,7 @@
 #include "source_estate/module_dm/density_matrix.h"    // mohan add 2025-11-04
 #include "source_hamilt/module_surchem/surchem.h"       // use surchem (for dH veff pots)
 #include "source_lcao/hamilt_lcao.h"                   // use hamilt::HamiltLCAO<TK, TR>
-#include "source_lcao/module_dftu/dftu.h"              // mohan add 20251107
+#include "source_lcao/module_dftu/dftu_lcao.h"              // mohan add 20251107
 #include "source_lcao/module_rdmft/rdmft.h"            // use RDMFT codes
 #include "source_lcao/setup_deepks.h"                  // for deepks, mohan add 20251008
 #include "source_lcao/setup_exx.h"                     // for exx, mohan add 20251008

source/source_io/module_hs/output_mat_sparse.h

@@ -6,7 +6,7 @@
 #include "source_cell/klist.h"
 #include "source_hamilt/hamilt.h"
 #include "source_cell/module_neighbor/sltk_grid_driver.h"
-#include "source_lcao/module_dftu/dftu.h" // mohan add 20251107
+#include "source_lcao/module_dftu/dftu_lcao.h" // mohan add 20251107
 
 namespace ModuleIO
 {

source/source_io/module_hs/write_hs_r.h

@@ -6,7 +6,7 @@
 #include "source_cell/klist.h"
 #include "source_hamilt/hamilt.h"
 #include "source_lcao/lcao_hs_arrays.hpp"
-#include "source_lcao/module_dftu/dftu.h" // mohan add 20251107
+#include "source_lcao/module_dftu/dftu_lcao.h" // mohan add 20251107
 
 #ifdef __EXX
 #include "RI/global/Tensor.h" // for RI::Tensor

source/source_io/module_hs/write_vxc.hpp

@@ -4,7 +4,7 @@
 #include "source_base/parallel_reduce.h"
 #include "source_base/module_container/base/third_party/blas.h"
 #include "source_base/module_external/scalapack_connector.h"
-#include "source_lcao/module_dftu/op_dftu_lcao.h"
+#include "source_lcao/module_dftu/dftu_lcao_op_legacy.h"
 #include "source_lcao/module_operator_lcao/veff_lcao.h"
 #include "source_hamilt/module_xc/exx_info.h"
 #ifdef __EXX

source/source_io/module_hs/write_vxc_r.hpp

@@ -2,7 +2,7 @@
 #define __WRITE_VXC_R_H_
 #include "source_io/module_parameter/parameter.h"
 #include "source_io/module_hs/write_hs_sparse.h"
-#include "source_lcao/module_dftu/op_dftu_lcao.h"
+#include "source_lcao/module_dftu/dftu_lcao_op_legacy.h"
 #include "source_lcao/module_operator_lcao/veff_lcao.h"
 #include "source_lcao/spar_hsr.h"
 #ifdef __EXX