Refactor: move read_orb from source_estate to source_cell (#7634) (#7648)

* Refactor: move read_orb from source_estate to source_cell (#7634)

read_orb_file only parses an orbital-file header into Atom fields and
depends solely on source_cell/unitcell.h and source_base. Its only
non-test caller lives in source_cell (read_atoms_helper.cpp), so its
placement in source_estate created a circular source_cell -> source_estate
dependency.

Move read_orb.{h,cpp} down into source_cell and rename the namespace from
elecstate to unitcell to match its module. Update the include paths, the
call sites, and every CMake target that referenced the old estate path.

Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>

* Fix: link read_orb.cpp into MODULE_CELL_read_atoms_helper_test

This test target compiles read_atoms_helper.cpp, which now calls
unitcell::read_orb_file, but did not list read_orb.cpp in its SOURCES,
causing an undefined-reference link error. Add ../read_orb.cpp so the
definition is linked in.

Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>

---------

Co-authored-by: Claude Opus 4.8 <noreply@anthropic.com>

Author: Critsium-xy

source/source_cell/CMakeLists.txt

@@ -17,6 +17,7 @@ add_library(
     unitcell.cpp
     read_atoms.cpp
     read_atoms_helper.cpp
+    read_orb.cpp
     setup_nonlocal.cpp
     klist.cpp
     parallel_kpoints.cpp

source/source_cell/read_atoms_helper.cpp

@@ -5,7 +5,7 @@
 #include "source_base/mathzone.h"
 #include "read_stru.h"
 #include "print_cell.h"
-#include "source_estate/read_orb.h"
+#include "read_orb.h"
 #include <cmath>
 #include <iostream>
 #include <sstream>
@@ -519,7 +519,7 @@ bool read_atom_type_header(int it, UnitCell& ucell,
     if ((PARAM.inp.basis_type == "lcao")||(PARAM.inp.basis_type == "lcao_in_pw"))
     {
         std::string orbital_file = PARAM.inp.orbital_dir + ucell.orbital_fn[it];
-        bool normal = elecstate::read_orb_file(it, orbital_file, ofs_running, &(ucell.atoms[it]));
+        bool normal = unitcell::read_orb_file(it, orbital_file, ofs_running, &(ucell.atoms[it]));
         if(!normal)
         {
             return false;
@@ -530,7 +530,7 @@ bool read_atom_type_header(int it, UnitCell& ucell,
         if ((PARAM.inp.init_wfc.substr(0, 3) == "nao") || PARAM.inp.onsite_radius > 0.0)
         {
             std::string orbital_file = PARAM.inp.orbital_dir + ucell.orbital_fn[it];
-            bool normal = elecstate::read_orb_file(it, orbital_file, ofs_running, &(ucell.atoms[it]));
+            bool normal = unitcell::read_orb_file(it, orbital_file, ofs_running, &(ucell.atoms[it]));
             if(!normal)
             {
                 return false;

source/source_estate/read_orb.cpp source/source_cell/read_orb.cppsource/source_estate/read_orb.cpp renamed to source/source_cell/read_orb.cpp

@@ -1,7 +1,7 @@
 #include "read_orb.h"
 #include "source_base/formatter.h"
 
-namespace elecstate {
+namespace unitcell {
     bool read_orb_file(int it, std::string &orb_file, std::ofstream &ofs_running, Atom* atom)
     {
     // the maximum L is 9 like cc-pV9Z, according to the 
@@ -14,7 +14,7 @@ namespace elecstate {
     {
         std::cout << " Element index " << it+1 << std::endl;
         std::cout << " orbital file: " << orb_file << std::endl;
-        ModuleBase::WARNING("elecstate::read_orb_file", 
+        ModuleBase::WARNING("unitcell::read_orb_file", 
                                 "cannot open the ORBITAL file (NAO basis sets)");
         return false;
     }
@@ -55,7 +55,7 @@ namespace elecstate {
             }
             if (!valid)
             {
-                ModuleBase::WARNING("elecstate::read_orb_file", 
+                ModuleBase::WARNING("unitcell::read_orb_file", 
                                          "ABACUS does not support NAO with L > 9, "
                                          "or an invalid orbital label is found in the ORBITAL file.");
                 return false;
@@ -65,7 +65,7 @@ namespace elecstate {
     ifs.close();
     if(!atom->nw)
     {
-		ModuleBase::WARNING("elecstate::read_orb_file","get nw = 0, check the ORBITAL file");
+		ModuleBase::WARNING("unitcell::read_orb_file","get nw = 0, check the ORBITAL file");
 		return false;
     }
     return true;

source/source_estate/read_orb.h source/source_cell/read_orb.hsource/source_estate/read_orb.h renamed to source/source_cell/read_orb.h

@@ -1,9 +1,9 @@
 #ifndef READ_ORB_H
 #define READ_ORB_H
 
-#include "source_cell/unitcell.h"
+#include "unitcell.h"
 
-namespace elecstate 
+namespace unitcell
 {
 
     /**

source/source_cell/test/CMakeLists.txt

@@ -43,7 +43,7 @@ list(APPEND cell_simple_srcs
     ../../source_estate/read_pseudo.cpp
     ../../source_estate/cal_wfc.cpp
     ../../source_estate/cal_nelec_nband.cpp
-    ../../source_estate/read_orb.cpp
+    ../read_orb.cpp
     ../sep.cpp
     ../sep_cell.cpp
 )
@@ -108,6 +108,7 @@ AddTest(
   LIBS parameter base device
   SOURCES read_atoms_helper_test.cpp
     ../read_atoms_helper.cpp
+    ../read_orb.cpp
     ../read_stru.cpp
     ../print_cell.cpp
     ../atom_spec.cpp

source/source_cell/test/unitcell_test.cpp

@@ -4,7 +4,7 @@
 #include "source_io/module_parameter/parameter.h"
 #undef private
 #include "source_estate/cal_ux.h"
-#include "source_estate/read_orb.h"
+#include "source_cell/read_orb.h"
 #include "source_estate/read_pseudo.h"
 #include "source_cell/read_stru.h"
 #include "source_cell/print_cell.h"
@@ -1088,7 +1088,7 @@ TEST_F(UcellTest, ReadOrbFile)
     std::string orb_file = "./support/C.orb";
     std::ofstream ofs_running;
     ofs_running.open("tmp_readorbfile");
-    bool result = elecstate::read_orb_file(0, orb_file, ofs_running, &(ucell->atoms[0]));
+    bool result = unitcell::read_orb_file(0, orb_file, ofs_running, &(ucell->atoms[0]));
     ofs_running << " result=" << result << std::endl;
     EXPECT_TRUE(result);
     ofs_running.close();
@@ -1828,7 +1828,7 @@ TEST_F(UcellTest, ReadOrbFileWarning)
     std::ofstream ofs_running;
     ofs_running.open("tmp_readorbfilewarning");
     testing::internal::CaptureStdout();
-    bool result = elecstate::read_orb_file(0, orb_file, ofs_running, &(ucell->atoms[0]));
+    bool result = unitcell::read_orb_file(0, orb_file, ofs_running, &(ucell->atoms[0]));
     output = testing::internal::GetCapturedStdout();
     ofs_running << output << std::endl;
     EXPECT_FALSE(result);

source/source_cell/test_pw/CMakeLists.txt

@@ -17,7 +17,7 @@ AddTest(
   ../read_stru.cpp   ../read_atom_species.cpp
 	../read_pp_vwr.cpp ../read_pp_blps.cpp
   ../../source_estate/read_pseudo.cpp ../../source_estate/cal_nelec_nband.cpp
-  ../../source_estate/read_orb.cpp    ../print_cell.cpp
+  ../../source_cell/read_orb.cpp    ../print_cell.cpp
   ../../source_estate/cal_wfc.cpp  ../sep.cpp   ../sep_cell.cpp
 )
 

source/source_estate/CMakeLists.txt

@@ -39,7 +39,6 @@ list(APPEND objects
     fp_energy.cpp
     occupy.cpp
     cal_ux.cpp
-    read_orb.cpp
     cal_nelec_nband.cpp
     read_pseudo.cpp
     cal_wfc.cpp

source/source_lcao/module_deepks/test/CMakeLists.txt

@@ -41,7 +41,7 @@ set(DEEPKS_UNIT_COMMON_SOURCES
     ../../../source_io/module_output/sparse_matrix.cpp
     ../../../source_estate/read_pseudo.cpp
     ../../../source_estate/cal_wfc.cpp
-    ../../../source_estate/read_orb.cpp
+    ../../../source_cell/read_orb.cpp
     ../../../source_estate/cal_nelec_nband.cpp
     ../../../source_estate/module_dm/density_matrix.cpp
     ../../../source_estate/module_dm/density_matrix_io.cpp

source/source_md/test/CMakeLists.txt

@@ -60,7 +60,7 @@ list(APPEND depend_files
   ../../source_estate/read_pseudo.cpp
   ../../source_estate/cal_wfc.cpp
   ../../source_estate/cal_nelec_nband.cpp
-  ../../source_estate/read_orb.cpp
+  ../../source_cell/read_orb.cpp
   ../../source_cell/sep.cpp
   ../../source_cell/sep_cell.cpp
 )