Merge branch '2026-09-02-line2-DFPT' of github.com:mohanchen/abacus-mc into 2026-09-02-line2-DFPT

Author: abacus_fixer

AGENTS.md

@@ -103,6 +103,9 @@ 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

@@ -281,6 +281,7 @@ OBJS_ELECSTAT=elecstate.o\
     read_orb.o\
     setup_estate_pw.o\
     update_pot.o\
+    occ_matrix.o
 
 OBJS_ELECSTAT_LCAO=elecstate_lcao.o\
       init_dm.o\
@@ -410,13 +411,12 @@ OBJS_HAMILT_LCAO=hamilt_lcao.o\
     veff_lcao.o\
     veff_dh.o\
     meta_lcao.o\
-    dftu_lcao_op.o\
+    dftu_nao_op.o\
     deepks_lcao.o\
     op_exx_lcao.o\
     dspin_lcao.o\
     dspin_fs.o\
     setup_dftu_lcao.o\
-    dftu_fs.o\
     operator_fs_utils.o\
 
 OBJS_HCONTAINER=base_matrix.o\
@@ -821,9 +821,10 @@ 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\
+    yukawa_screening.o\
     setup_dftu_pw.o\
     deltaspin_pw.o\
     deltaspin_pw_impl.o\
@@ -898,14 +899,16 @@ OBJS_VDW=vdw.o\
     vdwd3_autoset_xcname.o\
     vdwd3_auto_xcpar.o
 
-OBJS_DFTU=dftu_lcao.o\
-      dftu_force.o\
-      dftu_yukawa.o\
-      dftu_folding.o\
-      dftu_lcao_pots.o\
-      dftu_lcao_energy.o\
-      dftu_lcao_op_legacy.o\
-      dftu_lcao_occ.o\
+OBJS_DFTU=dftu_nao.o\
+      dftu_nao_fs_k.o\
+      dftu_nao_for_r.o\
+      dftu_nao_fs_r.o\
+      dftu_nao_str_r.o\
+      dftu_nao_folding.o\
+      dftu_nao_pots.o\
+      dftu_nao_energy.o\
+      dftu_nao_op_legacy.o\
+      dftu_nao_occ.o\
       dftu_hamilt.o
 
 OBJS_DELTASPIN=basic_funcs.o\

source/source_base/module_container/ATen/core/tensor.cpp

@@ -295,7 +295,8 @@ bool Tensor::AllocateFrom(const Tensor& other, const TensorShape& shape) {
 
 void Tensor::sync(const Tensor& rhs) {
     REQUIRES_OK(this->data_type_ == rhs.data_type_ 
-        && this->device_ == rhs.device_)
+        && this->device_ == rhs.device_,
+        "sync: data_type and device must match between tensors")
 
     if (this->shape_ == rhs.shape_) {
         TEMPLATE_ALL_2(data_type_, device_,

source/source_base/module_container/ATen/kernels/memory.h

@@ -81,7 +81,7 @@ struct synchronize_memory_stride {
         const std::vector<int64_t>& out_size,
         const std::vector<int64_t>& in_size)
     {
-        REQUIRES_OK(in_size.size() == out_size.size() && in_size.size() <= 2);
+        REQUIRES_OK(in_size.size() == out_size.size() && in_size.size() <= 2, "rank mismatch: in_size and out_size must have the same rank <= 2");
         if (in_size.size() == 1) {
             synchronize_memory<T, Device_out, Device_in>()(arr_out, arr_in, in_size[0]);
         }

source/source_base/module_container/base/macros/macros.h

@@ -70,7 +70,7 @@
             __func__,                                   \
             __FILE__,                                   \
             static_cast<uint32_t>(__LINE__),            \
-            CHECK_MSG(expr, ##__VA_ARGS__));            \
+            CHECK_MSG(expr, __VA_ARGS__));             \
     }
 
 // The macro TEMPLATE_1() expands to a switch statement conditioned on

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