deepmodeling · mohanchen · Jan 25, 2026 · Jan 23, 2026 · Jan 23, 2026 · Jan 24, 2026
diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -715,7 +715,6 @@ OBJS_SRCPW=H_Ewald_pw.o\
     onsite_op.o\
     wf_op.o\
     vnl_op.o\
-    global.o\
     magnetism.o\
     occupy.o\
     structure_factor.o\

diff --git a/source/source_base/module_fft/fft_cuda.cpp b/source/source_base/module_fft/fft_cuda.cpp
@@ -1,7 +1,6 @@
 #include "fft_cuda.h"
-
 #include "source_base/module_device/memory_op.h"
-#include "source_pw/module_pwdft/global.h"
+#include "source_base/module_device/device_check.h"
 
 namespace ModuleBase
 {
@@ -111,4 +110,4 @@ template FFT_CUDA<float>::FFT_CUDA();
 template FFT_CUDA<float>::~FFT_CUDA();
 template FFT_CUDA<double>::FFT_CUDA();
 template FFT_CUDA<double>::~FFT_CUDA();
-} // namespace ModuleBase
+} // namespace ModuleBase
diff --git a/source/source_base/module_fft/fft_rocm.cpp b/source/source_base/module_fft/fft_rocm.cpp
@@ -1,6 +1,7 @@
 #include "fft_rocm.h"
 #include "source_base/module_device/memory_op.h"
-#include "source_pw/module_pwdft/global.h"
+#include "source_base/module_device/device_check.h"
+
 namespace ModuleBase
 {
 template <typename FPTYPE>
@@ -107,4 +108,4 @@ template FFT_ROCM<float>::FFT_ROCM();
 template FFT_ROCM<float>::~FFT_ROCM();
 template FFT_ROCM<double>::FFT_ROCM();
 template FFT_ROCM<double>::~FFT_ROCM();
-}// namespace ModuleBase
+}// namespace ModuleBase
diff --git a/source/source_cell/bcast_cell.cpp b/source/source_cell/bcast_cell.cpp
@@ -3,8 +3,9 @@
 #include "source_io/module_parameter/parameter.h"
 #ifdef __EXX
 #include "source_lcao/module_ri/serialization_cereal.h"
-#include "source_pw/module_pwdft/global.h"
 #endif
+#include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info
+
 namespace unitcell
 {
     void bcast_atoms_tau(Atom* atoms,

diff --git a/source/source_cell/klist.cpp b/source/source_cell/klist.cpp
@@ -7,7 +7,6 @@
 #include "source_base/parallel_global.h"
 #include "source_base/parallel_reduce.h"
 #include "source_cell/module_symmetry/symmetry.h"
-#include "source_pw/module_pwdft/global.h"
 #include "source_io/berryphase.h"
 #include "source_io/module_parameter/parameter.h"
 

diff --git a/source/source_cell/read_atom_species.cpp b/source/source_cell/read_atom_species.cpp
@@ -3,9 +3,10 @@
 #include "source_io/module_parameter/parameter.h"
 #include "source_base/tool_title.h"
 #ifdef __EXX
-#include "source_pw/module_pwdft/global.h"
 #include "source_lcao/module_ri/serialization_cereal.h"
 #endif
+#include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info
+
 namespace unitcell
 {
 bool read_atom_species(std::ifstream& ifa,

diff --git a/source/source_cell/read_atoms.cpp b/source/source_cell/read_atoms.cpp
@@ -10,7 +10,6 @@
 #include "source_estate/read_orb.h"
 #include "source_base/timer.h"
 #include "source_base/constants.h"
-#include "source_pw/module_pwdft/global.h"
 #include "source_base/formatter.h"
 #include "source_base/mathzone.h"
 

diff --git a/source/source_cell/setup_nonlocal.cpp b/source/source_cell/setup_nonlocal.cpp
@@ -4,7 +4,6 @@
 #include "source_io/module_parameter/parameter.h"
 
 #ifdef __LCAO
-//#include "../source_pw/module_pwdft/global.h"
 #include "source_pw/module_pwdft/soc.h"
 // mohan add 2013-08-02
 // In order to get rid of the read in file .NONLOCAL.

diff --git a/source/source_esolver/esolver_ks_lcaopw.cpp b/source/source_esolver/esolver_ks_lcaopw.cpp
@@ -10,7 +10,6 @@
 #include "source_estate/module_charge/symmetry_rho.h"
 #include "source_estate/occupy.h"
 #include "source_hamilt/module_ewald/H_Ewald_pw.h"
-#include "source_pw/module_pwdft/global.h"
 #include "source_io/print_info.h"
 //-----force-------------------
 #include "source_pw/module_pwdft/forces.h"

diff --git a/source/source_esolver/esolver_ks_pw.cpp b/source/source_esolver/esolver_ks_pw.cpp
@@ -28,6 +28,8 @@
 #include "source_estate/module_charge/chgmixing.h" // use charge mixing, mohan add 20251006 
 #include "source_estate/update_pot.h" // mohan add 20251016
 
+#include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info
+
 namespace ModuleESolver
 {
 

diff --git a/source/source_esolver/esolver_ks_pw.h b/source/source_esolver/esolver_ks_pw.h
@@ -3,7 +3,6 @@
 #include "./esolver_ks.h"
 #include "source_psi/setup_psi_pw.h" // mohan add 20251012
 #include "source_pw/module_pwdft/VSep_in_pw.h"
-#include "source_pw/module_pwdft/global.h"
 #include "source_pw/module_pwdft/module_exx_helper/exx_helper.h"
 #include "source_pw/module_pwdft/operator_pw/velocity_pw.h"
 

diff --git a/source/source_esolver/esolver_of.cpp b/source/source_esolver/esolver_of.cpp
@@ -8,13 +8,13 @@
 #include "source_base/global_function.h"
 #include "source_estate/module_charge/symmetry_rho.h"
 #include "source_hamilt/module_ewald/H_Ewald_pw.h"
-#include "source_pw/module_pwdft/global.h"
 #include "source_io/print_info.h"
 #include "source_estate/cal_ux.h"
 #include "source_pw/module_pwdft/forces.h"
 #include "source_pw/module_ofdft/of_stress_pw.h"
-// mohan add
 #include "source_pw/module_ofdft/of_print_info.h"
+#include "source_hamilt/module_xc/xc_functional.h"
+
 
 namespace ModuleESolver
 {

diff --git a/source/source_esolver/esolver_of_interface.cpp b/source/source_esolver/esolver_of_interface.cpp
@@ -1,5 +1,4 @@
 #include "esolver_of.h"
-#include "source_pw/module_pwdft/global.h"
 #include "source_io/module_parameter/parameter.h"
 
 namespace ModuleESolver

diff --git a/source/source_esolver/esolver_of_tddft.cpp b/source/source_esolver/esolver_of_tddft.cpp
@@ -8,7 +8,6 @@
 #include "source_base/global_function.h"
 #include "source_estate/module_charge/symmetry_rho.h"
 #include "source_hamilt/module_ewald/H_Ewald_pw.h"
-#include "source_pw/module_pwdft/global.h"
 #include "source_io/print_info.h"
 #include "source_estate/cal_ux.h"
 //-----force-------------------

diff --git a/source/source_esolver/esolver_of_tool.cpp b/source/source_esolver/esolver_of_tool.cpp
@@ -3,7 +3,6 @@
 #include "source_base/memory.h"
 #include "source_estate/module_pot/efield.h"
 #include "source_estate/module_pot/gatefield.h"
-#include "source_pw/module_pwdft/global.h"
 #include "source_io/module_parameter/parameter.h"
 #include "source_estate/cal_ux.h"
 

diff --git a/source/source_esolver/lcao_others.cpp b/source/source_esolver/lcao_others.cpp
@@ -3,8 +3,6 @@
 #include "source_estate/module_charge/symmetry_rho.h"
 #include "source_lcao/hamilt_lcao.h"
 #include "source_lcao/module_dftu/dftu.h"
-#include "source_pw/module_pwdft/global.h"
-//
 #include "source_base/formatter.h"
 #include "source_base/timer.h"
 #include "source_cell/module_neighbor/sltk_atom_arrange.h"

diff --git a/source/source_estate/elecstate_exx.cpp b/source/source_estate/elecstate_exx.cpp
@@ -1,4 +1,5 @@
-#include "source_pw/module_pwdft/global.h"
+#include "source_estate/elecstate.h"
+#include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info
 
 namespace elecstate
 {
@@ -16,4 +17,4 @@ void ElecState::set_exx(const double& Eexx)
     return;
 }
 
-}
+}
diff --git a/source/source_estate/elecstate_lcao.cpp b/source/source_estate/elecstate_lcao.cpp
@@ -4,7 +4,6 @@
 #include "source_estate/module_dm/cal_dm_psi.h"
 #include "source_hamilt/module_xc/xc_functional.h"
 #include "source_lcao/module_deltaspin/spin_constrain.h"
-#include "source_pw/module_pwdft/global.h"
 #include "source_io/module_parameter/parameter.h"
 
 #include "source_lcao/module_gint/gint_interface.h"

diff --git a/source/source_estate/module_charge/charge_init.cpp b/source/source_estate/module_charge/charge_init.cpp
@@ -12,11 +12,13 @@
 #include "source_base/timer.h"
 #include "source_base/tool_threading.h"
 #include "source_estate/magnetism.h"
-#include "source_pw/module_pwdft/global.h"
 #include "source_pw/module_pwdft/parallel_grid.h"
 #include "source_io/cube_io.h"
 #include "source_io/rhog_io.h"
 #include "source_io/read_wf2rho_pw.h"
+#include "source_io/restart.h"
+#include "source_hamilt/module_xc/xc_functional.h"
+#include "source_cell/klist.h"
 
 void Charge::init_rho(const UnitCell& ucell,
                       const Parallel_Grid& pgrid,

diff --git a/source/source_estate/module_charge/charge_mixing.cpp b/source/source_estate/module_charge/charge_mixing.cpp
@@ -4,7 +4,7 @@
 #include "source_base/module_mixing/broyden_mixing.h"
 #include "source_base/module_mixing/pulay_mixing.h"
 #include "source_base/timer.h"
-#include "source_pw/module_pwdft/global.h"
+#include "source_hamilt/module_xc/xc_functional.h"
 
 Charge_Mixing::Charge_Mixing()
 {

diff --git a/source/source_estate/module_charge/charge_mixing_preconditioner.cpp b/source/source_estate/module_charge/charge_mixing_preconditioner.cpp
@@ -2,7 +2,6 @@
 
 #include "source_io/module_parameter/parameter.h"
 #include "source_base/timer.h"
-#include "source_pw/module_pwdft/global.h"
 
 void Charge_Mixing::Kerker_screen_recip(std::complex<double>* drhog)
 {

diff --git a/source/source_estate/module_charge/charge_mixing_residual.cpp b/source/source_estate/module_charge/charge_mixing_residual.cpp
@@ -1,9 +1,8 @@
 #include "charge_mixing.h"
-
 #include "source_io/module_parameter/parameter.h"
 #include "source_base/timer.h"
-#include "source_pw/module_pwdft/global.h"
 #include "source_base/parallel_reduce.h"
+#include "source_hamilt/module_xc/xc_functional.h"
 
 double Charge_Mixing::get_drho(Charge* chr, const double nelec)
 {

diff --git a/source/source_estate/module_charge/charge_mixing_rho.cpp b/source/source_estate/module_charge/charge_mixing_rho.cpp
@@ -1,7 +1,7 @@
 #include "charge_mixing.h"
 #include "source_io/module_parameter/parameter.h"
 #include "source_base/timer.h"
-#include "source_pw/module_pwdft/global.h"
+#include "source_hamilt/module_xc/xc_functional.h"
 
 void Charge_Mixing::mix_rho_recip(Charge* chr)
 {

diff --git a/source/source_estate/module_charge/symmetry_rhog.cpp b/source/source_estate/module_charge/symmetry_rhog.cpp
@@ -1,5 +1,4 @@
 #include "symmetry_rho.h"
-#include "source_pw/module_pwdft/global.h"
 #include "source_base/parallel_global.h"
 #include "source_hamilt/module_xc/xc_functional.h"
 
@@ -234,4 +233,4 @@ void Symmetry_rho::get_ixyz2ipw(const ModulePW::PW_Basis *rho_basis,
 	delete[] nstnz_start;
 	delete[] ipsz2ipw;
 	return;
-}
+}
diff --git a/source/source_estate/module_pot/H_TDDFT_pw.cpp b/source/source_estate/module_pot/H_TDDFT_pw.cpp
@@ -6,7 +6,6 @@
 #include "source_io/input_conv.h"
 #include "source_io/module_parameter/parameter.h"
 #include "source_lcao/module_rt/evolve_elec.h"
-#include "source_pw/module_pwdft/global.h"
 
 namespace elecstate
 {
@@ -489,4 +488,4 @@ void H_TDDFT_pw::compute_force(const UnitCell& cell, ModuleBase::matrix& fe)
     }
 }
 
-} // namespace elecstate
+} // namespace elecstate
diff --git a/source/source_estate/module_pot/pot_ml_exx.cpp b/source/source_estate/module_pot/pot_ml_exx.cpp
@@ -5,7 +5,6 @@
 #include "npy.hpp"
 #include "source_base/parallel_reduce.h"
 #include "source_base/global_function.h"
-#include "source_pw/module_pwdft/global.h"
 
 namespace elecstate
 {

diff --git a/source/source_estate/module_pot/pot_xc.cpp b/source/source_estate/module_pot/pot_xc.cpp
@@ -1,7 +1,6 @@
 #include "pot_xc.h"
 
 #include "source_base/timer.h"
-#include "source_pw/module_pwdft/global.h"
 
 #ifdef USE_LIBXC
 #include "source_hamilt/module_xc/xc_functional_libxc.h"

diff --git a/source/source_hamilt/module_ewald/H_Ewald_pw.cpp b/source/source_hamilt/module_ewald/H_Ewald_pw.cpp
@@ -6,7 +6,6 @@
 #include "source_base/parallel_reduce.h"
 #include "source_base/constants.h"
 #include "source_base/timer.h"
-#include "source_pw/module_pwdft/global.h"
 
 double H_Ewald_pw::alpha=0.0;
 int H_Ewald_pw::mxr = 200;

diff --git a/source/source_hamilt/module_surchem/cal_pseudo.cpp b/source/source_hamilt/module_surchem/cal_pseudo.cpp
@@ -1,4 +1,3 @@
-#include "source_pw/module_pwdft/global.h"
 #include "surchem.h"
 
 // atom_in surchem::GetAtom;

diff --git a/source/source_hamilt/module_xc/xc_functional.cpp b/source/source_hamilt/module_xc/xc_functional.cpp
@@ -1,5 +1,4 @@
 #include "xc_functional.h"
-#include "source_pw/module_pwdft/global.h"
 #include "source_io/module_parameter/parameter.h"
 #include "source_base/global_function.h"
 

diff --git a/source/source_hamilt/module_xc/xc_functional_libxc.cpp b/source/source_hamilt/module_xc/xc_functional_libxc.cpp
@@ -6,7 +6,7 @@
 #include "source_base/formatter.h"
 
 #ifdef __EXX
-#include "source_pw/module_pwdft/global.h"		// just for GlobalC::exx_info
+#include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info
 #endif
 
 #include <xc.h>
@@ -293,4 +293,4 @@ void XC_Functional_Libxc::finish_func(std::vector<xc_func_type> &funcs)
 	}
 }
 
-#endif
+#endif
diff --git a/source/source_hamilt/module_xc/xc_functional_libxc_wrapper_tauxc.cpp b/source/source_hamilt/module_xc/xc_functional_libxc_wrapper_tauxc.cpp
@@ -4,8 +4,9 @@
 
 #ifdef USE_LIBXC
 
+#include "source_hamilt/module_xc/exx_info.h" // use GlobalC::exx_info
+#include "source_hamilt/module_xc/xc_functional.h"
 #include "xc_functional_libxc.h"
-#include "source_pw/module_pwdft/global.h"
 #include <array>
 
 //tau_xc and tau_xc_spin: interface for calling xc_mgga_exc_vxc from LIBXC
@@ -102,4 +103,4 @@ void XC_Functional_Libxc::tau_xc_spin(
     XC_Functional_Libxc::finish_func(funcs);
 }
 
-#endif
+#endif
diff --git a/source/source_hamilt/module_xc/xc_functional_wrapper_gcxc.cpp b/source/source_hamilt/module_xc/xc_functional_wrapper_gcxc.cpp
@@ -8,7 +8,6 @@
 
 #include "xc_functional.h"
 #include <stdexcept>
-#include "source_pw/module_pwdft/global.h"
 #include "source_base/global_function.h"
 
 #ifdef USE_LIBXC

diff --git a/source/source_hsolver/diago_lapack.cpp b/source/source_hsolver/diago_lapack.cpp
@@ -7,8 +7,8 @@
 #include "source_base/global_variable.h"
 #include "source_base/module_external/lapack_connector.h"
 #include "source_base/timer.h"
+#include <cstring>
 #include "source_base/tool_quit.h"
-#include "source_pw/module_pwdft/global.h"
 
 typedef hamilt::MatrixBlock<double> matd;
 typedef hamilt::MatrixBlock<std::complex<double>> matcd;
@@ -410,4 +410,4 @@ void DiagoLapack<T>::post_processing(const int info, const std::vector<int>& vec
         throw std::runtime_error(str_info_FILE);
     }
 }
-} // namespace hsolver
+} // namespace hsolver
diff --git a/source/source_hsolver/hsolver_lcaopw.cpp b/source/source_hsolver/hsolver_lcaopw.cpp
@@ -5,7 +5,6 @@
 #include "source_base/timer.h"
 #include "source_base/tool_quit.h"
 #include "source_estate/elecstate_pw.h"
-#include "source_pw/module_pwdft/global.h"
 #include "source_pw/module_pwdft/hamilt_pw.h"
 #include "source_hsolver/diago_iter_assist.h"
 #include "source_io/module_parameter/parameter.h"

diff --git a/source/source_io/berryphase.cpp b/source/source_io/berryphase.cpp
@@ -4,7 +4,6 @@
 
 #include "source_io/module_parameter/parameter.h"
 #include "source_cell/klist.h"
-#include "source_pw/module_pwdft/global.h"
 
 bool berryphase::berry_phase_flag = false;
 

diff --git a/source/source_io/bessel_basis.cpp b/source/source_io/bessel_basis.cpp
@@ -5,7 +5,6 @@
 #include "source_base/math_sphbes.h"
 #include "source_base/parallel_common.h"
 #include "source_base/timer.h"
-#include "source_pw/module_pwdft/global.h"
 #include <vector>
 
 Bessel_Basis::Bessel_Basis()

diff --git a/source/source_io/cal_mlkedf_descriptors.cpp b/source/source_io/cal_mlkedf_descriptors.cpp
@@ -517,4 +517,4 @@ void Cal_MLKEDF_Descriptors::getNablaRho(const double * const *prho, const Modul
     delete[] recipNablaRho;
 }
 
-}
+}
-Original file line number
+Diff line change
@@ Expand Up @@
         delete[] recipNablaRho;
     }
-    }
+    }