Move Structure_Factor, Soc and the cal_sk_op kernel to source_cell; drop four unused upward includes

source/CMakeLists.txt

@@ -662,7 +662,7 @@ list(
   source_pw/module_pwdft/kernels/force_op.cpp
   source_pw/module_pwdft/kernels/stress_op.cpp
   source_pw/module_pwdft/kernels/onsite_op.cpp
-  source_pw/module_pwdft/kernels/wf_op.cpp
+  source_cell/kernels/wf_op.cpp
   source_pw/module_pwdft/kernels/vnl_op.cpp
   source_base/kernels/math_ylm_op.cpp
   source_hamilt/module_xc/kernels/xc_functional_op.cpp
@@ -690,7 +690,7 @@ if(USE_CUDA)
     source_base/module_device/cuda/memory_op.cu
     source_pw/module_pwdft/kernels/cuda/force_op.cu
     source_pw/module_pwdft/kernels/cuda/stress_op.cu
-    source_pw/module_pwdft/kernels/cuda/wf_op.cu
+    source_cell/kernels/cuda/wf_op.cu
     source_pw/module_pwdft/kernels/cuda/vnl_op.cu
     source_base/module_device/cuda_compat.cpp
     source_base/kernels/cuda/math_ylm_op.cu
@@ -729,7 +729,7 @@ if(USE_ROCM)
     source_base/module_device/rocm/memory_op.hip.cu
     source_pw/module_pwdft/kernels/rocm/force_op.hip.cu
     source_pw/module_pwdft/kernels/rocm/stress_op.hip.cu
-    source_pw/module_pwdft/kernels/rocm/wf_op.hip.cu
+    source_cell/kernels/rocm/wf_op.hip.cu
     source_pw/module_pwdft/kernels/rocm/vnl_op.hip.cu
     source_base/kernels/rocm/math_kernel_op.hip.cu
     source_base/kernels/rocm/math_kernel_op_vec.hip.cu
@@ -793,6 +793,7 @@ target_link_libraries(
           planewave
           symmetry
           cell
+          structure_factor
           parameter
           psi_overall_init
           psi_init

source/Makefile.Objects

@@ -19,6 +19,7 @@ VPATH=./src_global:\
 ./source_cell/module_neighlist:\
 ./source_cell/module_symmetry:\
 ./source_cell:\
+./source_cell/kernels:\
 ./source_base:\
 ./source_base/kernels:\
 ./source_base/module_external:\

source/source_cell/CMakeLists.txt

@@ -49,10 +49,16 @@ add_library(
   cal_wfc.cpp
   cal_ux.cpp
   cif_io.cpp
+  soc.cpp
   ucell_io.cpp)
 
+# Kept out of `cell` because it needs the plane-wave basis (planewave), which
+# the cell-only unit tests do not link.
+add_library(structure_factor OBJECT stru_fac.cpp stru_fac_k.cpp)
+
 if(ENABLE_COVERAGE)
   add_coverage(cell)
+  add_coverage(structure_factor)
 endif()
 
 if(BUILD_TESTING)

source/source_pw/module_pwdft/kernels/cuda/wf_op.cu → source/source_cell/kernels/cuda/wf_op.cu

@@ -1,4 +1,4 @@
-#include "source_pw/module_pwdft/kernels/wf_op.h"
+#include "source_cell/kernels/wf_op.h"
 
 #include <cstdint>
 

source/source_pw/module_pwdft/kernels/rocm/wf_op.hip.cu → source/source_cell/kernels/rocm/wf_op.hip.cu

@@ -1,4 +1,4 @@
-#include "source_pw/module_pwdft/kernels/wf_op.h"
+#include "source_cell/kernels/wf_op.h"
 
 #include <cstdint>
 

source/source_pw/module_pwdft/kernels/wf_op.cpp → source/source_cell/kernels/wf_op.cpp

@@ -1,4 +1,4 @@
-#include "source_pw/module_pwdft/kernels/wf_op.h"
+#include "source_cell/kernels/wf_op.h"
 
 #include <cstdint>
 #include "source_base/libm/libm.h"

source/source_pw/module_pwdft/kernels/wf_op.h → source/source_cell/kernels/wf_op.h

@@ -2,7 +2,6 @@
 #define SRC_PW_WF_MULTI_DEVICE_H
 
 #include "source_base/module_device/types.h"
-#include "source_psi/psi.h"
 #include <complex>
 
 namespace hamilt {

source/source_pw/module_pwdft/stru_fac_k.cpp → source/source_cell/stru_fac_k.cpp

@@ -1,6 +1,7 @@
 #include "source_base/module_device/device.h"
+#include "source_base/module_device/memory_op.h"
 #include "source_base/timer.h"
-#include "source_pw/module_pwdft/kernels/wf_op.h"
+#include "source_cell/kernels/wf_op.h"
 #include "stru_fac.h"
 
 #include <cstdint>

source/source_esolver/esolver_fp.h

@@ -8,7 +8,7 @@
 #include "source_estate/module_charge/chg_extra.h" // charge extrapolation
 #include "source_hamilt/module_surchem/surchem.h"     // solvation model
 #include "source_base/parallel_grid.h"     // Parallel_Grid (value member below)
-#include "source_pw/module_pwdft/stru_fac.h"  // structure factor
+#include "source_cell/stru_fac.h"  // structure factor
 #include "source_pw/module_pwdft/vl_pw.h"             // local pseudopotential
 
 #include <fstream>

source/source_estate/elecstate_pw_sdft.cpp

@@ -3,7 +3,6 @@
 #include "source_base/global_function.h"
 #include "source_base/global_variable.h"
 #include "source_base/timer.h"
-#include "source_hamilt/module_xc/xc_functional.h"
 #include "source_io/module_parameter/parameter.h"
 namespace elecstate
 {

source/source_estate/module_charge/chg_extra.h

@@ -5,8 +5,8 @@
 
 #include "charge.h"
 #include "source_basis/module_pw/pw_basis.h"
+#include "source_cell/stru_fac.h"
 #include "source_cell/unitcell.h"
-#include "source_pw/module_pwdft/stru_fac.h"
 #ifdef __MPI
 #include "source_base/parallel_grid.h"
 #endif

source/source_estate/module_dm/edm_tddft.cpp

@@ -7,8 +7,6 @@
 #include "source_base/module_device/memory_op.h"              // memory operations
 #include "source_base/module_external/lapack_connector.h"
 #include "source_base/module_external/scalapack_connector.h"
-#include "source_lcao/module_rt/gather_mat.h"     // gatherMatrix and distributeMatrix
-#include "source_lcao/module_rt/propagator.h"     // Include header for create_identity_matrix
 
 namespace module_dm
 {

source/source_estate/module_pot/potential_new.h

@@ -3,8 +3,8 @@
 
 #include "pot_base.h"
 #include "source_base/complexmatrix.h"
+#include "source_cell/stru_fac.h"
 #include "source_hamilt/module_surchem/surchem.h"
-#include "source_pw/module_pwdft/stru_fac.h"
 #include "source_pw/module_pwdft/vsep_pw.h"
 
 #include <memory>

source/source_estate/setup_estate_pw.h

@@ -3,7 +3,7 @@
 
 #include "source_cell/unitcell.h"
 #include "source_cell/klist.h"
-#include "source_pw/module_pwdft/stru_fac.h"
+#include "source_cell/stru_fac.h"
 #include "source_basis/module_pw/pw_basis_sup.h"
 #include "source_estate/elecstate.h"
 #include "source_pw/module_pwdft/vl_pw.h"

source/source_estate/unittests/test_elecstate_pw.cpp

@@ -8,7 +8,7 @@
 #include "source_hamilt/module_xc/xc_functional.h"
 #include "source_pw/module_pwdft/vl_pw.h"
 #include "source_pw/module_pwdft/vnl_pw.h"
-#include "source_pw/module_pwdft/soc.h"
+#include "source_cell/soc.h"
 #include "source_io/module_parameter/parameter.h"
 
 /// @brief Friend helper to mutate PARAM private members in unit tests.

source/source_hamilt/module_surchem/cal_pseudo.cpp

@@ -1,6 +1,6 @@
 #include "surchem.h"
 
-#include "source_pw/module_pwdft/stru_fac.h" // Structure_Factor member access (sf->strucFac)
+#include "source_cell/stru_fac.h" // Structure_Factor member access (sf->strucFac)
 
 // atom_in surchem::GetAtom;
 

source/source_hamilt/module_surchem/test/CMakeLists.txt

@@ -15,7 +15,7 @@ AddTest(
 AddTest(
   TARGET MODULE_HAMILT_surchem_cal_pseudo  
   LIBS parameter planewave device base psi
-  SOURCES cal_pseudo_test.cpp  ../cal_pseudo.cpp ../surchem.cpp ../cal_epsilon.cpp ../../../source_pw/module_pwdft/stru_fac.cpp
+  SOURCES cal_pseudo_test.cpp  ../cal_pseudo.cpp ../surchem.cpp ../cal_epsilon.cpp ../../../source_cell/stru_fac.cpp
 )
 
 AddTest(

source/source_hamilt/module_surchem/test/setcell.h

@@ -8,7 +8,7 @@
 #include "source_cell/module_neighbor/sltk_grid_driver.h"
 #include "source_cell/unitcell.h"
 #include "source_base/parallel_grid.h"
-#include "source_pw/module_pwdft/stru_fac.h"
+#include "source_cell/stru_fac.h"
 
 UnitCell::UnitCell(){};
 UnitCell::~UnitCell(){};

source/source_io/module_bessel/numerical_basis.h

@@ -16,7 +16,7 @@
 #include "../../source_base/vector3.h"
 #include "../../source_basis/module_pw/pw_basis_k.h"
 #include "../../source_cell/klist.h"
-#include "../../source_pw/module_pwdft/stru_fac.h"
+#include "source_cell/stru_fac.h"
 #include "../../source_psi/psi.h"
 //==========================================================
 // CLASS :

source/source_io/module_ctrl/ctrl_scf_lcao.h

@@ -14,7 +14,7 @@
 #include "source_lcao/setup_deepks.h"                  // for deepks, mohan add 20251008
 #include "source_lcao/setup_exx.h"                     // for exx, mohan add 20251008
 #include "source_psi/psi.h"                            // use Psi<TK>
-#include "source_pw/module_pwdft/stru_fac.h"   // use Structure_Factor
+#include "source_cell/stru_fac.h"   // use Structure_Factor
 
 #include <complex>
 #include <fstream>

source/source_io/module_energy/write_eband_terms.cpp

@@ -14,7 +14,7 @@
 #include "source_basis/module_nao/two_center_bundle.h"
 #include "source_basis/module_ao/parallel_orbitals.h"
 #include "source_estate/module_charge/charge.h"
-#include "source_pw/module_pwdft/stru_fac.h"
+#include "source_cell/stru_fac.h"
 #include "source_hamilt/module_surchem/surchem.h"
 #include "source_basis/module_pw/pw_basis.h"
 

source/source_lcao/force_stress_lcao.h

@@ -10,7 +10,7 @@
 #include "source_base/matrix.h"
 #include "source_pw/module_pwdft/force_pw.h"
 #include "source_pw/module_pwdft/stress_func.h"
-#include "source_pw/module_pwdft/stru_fac.h"
+#include "source_cell/stru_fac.h"
 #include "source_io/module_parameter/input_conv.h"
 #include "source_psi/psi.h"
 #ifdef __EXX

source/source_lcao/lcao_set.h

@@ -8,7 +8,7 @@
 #include "source_estate/module_dm/density_matrix.h"
 #include "source_hamilt/hamilt.h"
 #include "source_lcao/allocate_dm.h"
-#include "source_pw/module_pwdft/stru_fac.h"
+#include "source_cell/stru_fac.h"
 #include "source_basis/module_pw/pw_basis.h"
 #include "source_hamilt/module_surchem/surchem.h"
 #include "source_pw/module_pwdft/vl_pw.h"

source/source_lcao/module_deepks/test/CMakeLists.txt

@@ -36,7 +36,7 @@ set(DEEPKS_UNIT_COMMON_SOURCES
     ../../../source_cell/read_pp_blps.cpp
     ../../../source_cell/sep.cpp
     ../../../source_cell/sep_cell.cpp
-    ../../../source_pw/module_pwdft/soc.cpp
+    ../../../source_cell/soc.cpp
     ../../../source_cell/read_pp_ucell.cpp
     ../../../source_estate/param_update.cpp
     ../../../source_cell/cal_wfc.cpp

source/source_lcao/module_rt/test/CMakeLists.txt

@@ -141,7 +141,7 @@ addtest(
   ../../../source_io/module_hs/pos_op_writer.cpp
   ../../../source_io/module_hs/lat_r_csr.cpp
   ../../../source_io/module_hs/pos_op_csr.cpp
-  ../../../source_pw/module_pwdft/soc.cpp
+  ../../../source_cell/soc.cpp
   ${SNAP_PSIBETA_CUDA_TEST_SOURCES})
 
 addtest(

source/source_lcao/setup_nonlocal.cpp

@@ -3,7 +3,7 @@
 #include "source_base/parallel_common.h"
 
 #ifdef __LCAO
-#include "source_pw/module_pwdft/soc.h"
+#include "source_cell/soc.h"
 #include "../source_base/complexmatrix.h"
 // mohan add 2013-08-02
 // In order to get rid of the read in file .NONLOCAL.

source/source_psi/psi_base.cpp

@@ -2,8 +2,8 @@
 
 #include "source_base/parallel_global.h"
 #include "source_basis/module_pw/pw_basis_k.h"
+#include "source_cell/stru_fac.h"
 #include "source_cell/unitcell.h"
-#include "source_pw/module_pwdft/stru_fac.h"
 
 #include <cassert>
 #include <cstdlib>

source/source_psi/psi_init_atomic.cpp

@@ -8,10 +8,10 @@
 #include "source_base/timer.h"
 #include "source_base/tool_quit.h"
 #include "source_basis/module_pw/pw_basis_k.h"
+#include "source_cell/soc.h"
+#include "source_cell/stru_fac.h"
 #include "source_cell/unitcell.h"
 #include "source_io/module_output/write_pao.h"
-#include "source_pw/module_pwdft/soc.h"
-#include "source_pw/module_pwdft/stru_fac.h"
 
 template <typename T>
 void psi_init_atomic<T>::allocate_ps_table()

source/source_psi/psi_init_nao.cpp

@@ -1,8 +1,8 @@
 #include "psi_init_nao.h"
 
 #include "source_basis/module_pw/pw_basis_k.h"
+#include "source_cell/stru_fac.h"
 #include "source_cell/unitcell.h"
-#include "source_pw/module_pwdft/stru_fac.h"
 
 #include <fstream>
 // numerical algorithm support

source/source_psi/psi_prepare.cpp

@@ -9,6 +9,7 @@
 #include "source_base/timer.h"
 #include "source_base/tool_quit.h"
 #include "source_basis/module_pw/pw_basis_k.h"
+#include "source_cell/stru_fac.h"
 #include "source_cell/unitcell.h"
 #include "source_hamilt/hamilt_hs_adapter.h"
 #include "source_hsolver/diag_comm_info.h"
@@ -20,7 +21,6 @@
 #include "source_psi/psi_init_nao.h"
 #include "source_psi/psi_init_nao_random.h"
 #include "source_psi/psi_init_random.h"
-#include "source_pw/module_pwdft/stru_fac.h"
 
 namespace psi
 {

source/source_psi/setup_psi_pw.cpp

@@ -2,9 +2,9 @@
 
 #include "source_basis/module_pw/pw_basis_k.h"
 #include "source_cell/klist.h"
+#include "source_cell/stru_fac.h"
 #include "source_cell/unitcell.h"
 #include "source_io/module_parameter/parameter.h"
-#include "source_pw/module_pwdft/stru_fac.h"
 
 Setup_Psi_pw::Setup_Psi_pw()
 {

source/source_psi/setup_psi_pw.h

@@ -4,11 +4,11 @@
 #include "source_base/module_device/device.h"
 #include "source_basis/module_pw/pw_basis_k.h"
 #include "source_cell/klist.h"
+#include "source_cell/stru_fac.h"
 #include "source_cell/unitcell.h"
 #include "source_hamilt/hamilt.h"
 #include "source_io/module_parameter/input_parameter.h"
 #include "source_psi/psi_prepare.h"
-#include "source_pw/module_pwdft/stru_fac.h"
 
 class Setup_Psi_pw
 {

source/source_psi/test/CMakeLists.txt

@@ -12,7 +12,7 @@ AddTest(
     LIBS parameter base device psi psi_init planewave
     SOURCES
         psi_init_unit_test.cpp
-        ../../source_pw/module_pwdft/soc.cpp
+        ../../source_cell/soc.cpp
         ../../source_cell/atom_spec.cpp
         ../../source_cell/test/support/mock_unitcell.cpp
 

source/source_psi/test/psi_init_unit_test.cpp

@@ -10,8 +10,8 @@
 #include "source_cell/atom_pseudo.h"
 #include "source_cell/magnetism.h"
 #include "source_cell/pseudo.h"
+#include "source_cell/stru_fac.h"
 #include "source_cell/unitcell.h"
-#include "source_pw/module_pwdft/stru_fac.h"
 #include "source_pw/module_pwdft/vl_pw.h"
 
 #include <complex>

source/source_pw/module_dfpt/dfpt_pert.cpp

@@ -11,7 +11,7 @@
 #include "source_base/truncated_func.h"
 #include "source_cell/atom_pseudo.h"
 #include "source_cell/atom_spec.h"
-#include "source_pw/module_pwdft/stru_fac.h"
+#include "source_cell/stru_fac.h"
 
 #include <cmath>
 #include <complex>

source/source_pw/module_dfpt/dfpt_pw.cpp

@@ -15,7 +15,7 @@
 #include "source_base/timer.h"
 #include "source_base/tool_title.h"
 #include "source_cell/qlist.h"
-#include "source_pw/module_pwdft/stru_fac.h"
+#include "source_cell/stru_fac.h"
 
 #include <algorithm>
 #include <cmath>

source/source_pw/module_dfpt/test/dfpt_test_mocks.cpp

@@ -21,7 +21,7 @@
 #include "source_cell/unitcell.h"
 #include "source_estate/module_charge/chg_mix.h"
 #include "source_pw/module_pwdft/dftu_base.h"
-#include "source_pw/module_pwdft/stru_fac.h"
+#include "source_cell/stru_fac.h"
 
 pseudo::pseudo()
 {

source/source_pw/module_dfpt/test_serial/dfpt_pert_serial_test.cpp

@@ -21,7 +21,7 @@
 #include "source_cell/unitcell.h"
 #include "source_psi/psi.h"
 #include "source_pw/module_dfpt/dfpt_pert.h"
-#include "source_pw/module_pwdft/stru_fac.h"
+#include "source_cell/stru_fac.h"
 #include "source_pw/module_pwdft/dftu_base.h"
 
 // ctor/dtor stubs for the cell/spepot/stru_fac link closures live in the

source/source_pw/module_dfpt/test_serial/dfpt_phon_serial_test.cpp

@@ -23,7 +23,7 @@
 #include "source_pw/module_dfpt/dfpt_kq_basis.h"
 #include "source_pw/module_dfpt/dfpt_pert.h"
 #include "source_pw/module_dfpt/dfpt_phon.h"
-#include "source_pw/module_pwdft/stru_fac.h"
+#include "source_cell/stru_fac.h"
 
 // ctor/dtor stubs for the cell/spepot/stru_fac link closures live in the
 // shared test/dfpt_test_mocks.cpp compiled into every DFPT test binary.