deepmodeling · mohanchen · May 5, 2026 · Apr 27, 2026 · Apr 27, 2026 · Apr 27, 2026
diff --git a/Dockerfile.intel b/Dockerfile.intel
@@ -146,7 +146,7 @@ RUN wget --no-check-certificate --quiet --tries=3 --timeout=30 \
     -DCMAKE_C_FLAGS="-O3 -fopenmp" \
     -DCMAKE_CXX_FLAGS="-O3 -fopenmp" \
     -DXSDK_ENABLE_Fortran=ON \
-    -DCMAKE_Fortran_COMPILER=mpiifx && \
+    -DCMAKE_Fortran_COMPILER=mpiifx && \                             
     make -j$(nproc) && \
     make install && \
     cd / && rm -rf superlu_dist-${SUPERLU_DIST_VERSION} v${SUPERLU_DIST_VERSION}.tar.gz

diff --git a/source/source_base/complexmatrix.h b/source/source_base/complexmatrix.h
@@ -6,7 +6,6 @@
 #include "matrix.h"
 
 #ifdef _MCD_CHECK
-#include "mcd.h"
 #endif
 namespace ModuleBase
 {

diff --git a/source/source_base/inverse_matrix.h b/source/source_base/inverse_matrix.h
@@ -2,7 +2,6 @@
 #define INVERSE_MATRIX_H
 
 #include "global_function.h"
-#include "global_variable.h"
 #include "complexmatrix.h"
 namespace ModuleBase
 {

diff --git a/source/source_base/kernels/cuda/math_kernel_op_vec.cu b/source/source_base/kernels/cuda/math_kernel_op_vec.cu
@@ -1,6 +1,7 @@
 #include "source_base/kernels/math_kernel_op.h"
 
 #include <base/macros/macros.h>
+#include "source_base/parallel_reduce.h"
 #include <thrust/complex.h>
 
 template <>

diff --git a/source/source_base/kernels/dsp/dsp_connector.h b/source/source_base/kernels/dsp/dsp_connector.h
@@ -4,7 +4,6 @@
 
 #include "source_base/module_device/device.h"
 #include "source_base/module_device/memory_op.h"
-#include "source_hsolver/diag_comm_info.h"
 
 namespace mtfunc
 {

diff --git a/source/source_base/kernels/math_kernel_op.h b/source/source_base/kernels/math_kernel_op.h
@@ -5,7 +5,6 @@
 
 #include "source_base/macros.h"
 
-#include "source_base/parallel_reduce.h"
 
 #include "source_base/module_device/memory_op.h"
 #include "source_base/module_device/types.h"

diff --git a/source/source_base/kernels/math_kernel_op_vec.cpp b/source/source_base/kernels/math_kernel_op_vec.cpp
@@ -1,5 +1,6 @@
 #include "source_base/kernels/math_kernel_op.h"
 #include "source_base/module_external/blas_connector.h"
+#include "source_base/parallel_reduce.h"
 
 
 namespace ModuleBase

diff --git a/source/source_base/matrix.h b/source/source_base/matrix.h
@@ -4,7 +4,6 @@
 // Peize Lin update 2018-07-29
 
 #ifdef _MCD_CHECK
-#include "mcd.h"
 #endif
 
 #include <ostream>

diff --git a/source/source_base/parallel_2d.cpp b/source/source_base/parallel_2d.cpp
@@ -1,5 +1,6 @@
 #include "parallel_2d.h"
 
+#include "source_base/module_external/blacs_connector.h"
 #include "source_base/module_external/scalapack_connector.h"
 
 #include <cassert>

diff --git a/source/source_base/parallel_2d.h b/source/source_base/parallel_2d.h
@@ -4,7 +4,7 @@
 #include <cstdint>
 #include <vector>
 
-#include "source_base/module_external/blacs_connector.h"
+#include "source_base/parallel_comm.h"
 
 /// @brief  This class packs the basic information of
 /// 2D-block-cyclic parallel distribution of an arbitrary matrix.

diff --git a/source/source_base/parallel_device.cpp b/source/source_base/parallel_device.cpp
@@ -1,4 +1,6 @@
 #include "parallel_device.h"
+#include "source_base/module_device/memory_op.h"
+#include "source_base/module_device/types.h"
 #ifdef __MPI
 namespace Parallel_Common
 {

diff --git a/source/source_base/parallel_device.h b/source/source_base/parallel_device.h
@@ -2,8 +2,6 @@
 #define __PARALLEL_DEVICE_H__
 #ifdef __MPI
 #include "mpi.h"
-#include "source_base/module_device/device.h"
-#include "source_base/module_device/memory_op.h"
 #include <complex>
 namespace Parallel_Common
 {

diff --git a/source/source_base/vector3.h b/source/source_base/vector3.h
@@ -8,7 +8,6 @@
 #include <array>
 
 #ifdef _MCD_CHECK
-#include "mcd.h"
 #endif
 
 namespace ModuleBase

diff --git a/source/source_basis/module_ao/ORB_atomic_lm.h b/source/source_basis/module_ao/ORB_atomic_lm.h
@@ -9,7 +9,6 @@
 #include <vector>
 using std::vector;
 #include "source_base/global_function.h"
-#include "source_base/global_variable.h"
 
 /**
  * CLASS Num_orbital_lm

diff --git a/source/source_basis/module_ao/ORB_nonlocal.h b/source/source_basis/module_ao/ORB_nonlocal.h
@@ -1,7 +1,6 @@
 #ifndef NUMERICAL_NONLOCAL_H
 #define NUMERICAL_NONLOCAL_H
 
-#include "source_base/complexarray.h"
 #include "source_base/complexmatrix.h"
 #include "ORB_nonlocal_lm.h"
 /**

diff --git a/source/source_basis/module_ao/ORB_read.h b/source/source_basis/module_ao/ORB_read.h
@@ -3,7 +3,6 @@
 
 #include "ORB_atomic.h"
 #include "ORB_atomic_lm.h"
-#include "ORB_nonlocal.h"
 
 ////////////////////////////////////////////////////////////
 /// advices for reconstructions:

diff --git a/source/source_basis/module_nao/two_center_table.h b/source/source_basis/module_nao/two_center_table.h
@@ -2,7 +2,6 @@
 #define TWO_CENTER_TABLE_H
 
 #include <ATen/tensor.h>
-#include "source_base/spherical_bessel_transformer.h"
 #include "source_basis/module_nao/radial_collection.h"
 
 class TwoCenterTable

diff --git a/source/source_basis/module_pw/pw_basis_sup.h b/source/source_basis/module_pw/pw_basis_sup.h
@@ -1,7 +1,6 @@
 #ifndef PWBASIS_SUP_H
 #define PWBASIS_SUP_H
 
-#include "source_base/complexmatrix.h"
 
 namespace ModulePW
 {

diff --git a/source/source_basis/module_pw/test/test-other.cpp b/source/source_basis/module_pw/test/test-other.cpp
@@ -140,7 +140,6 @@ TEST_F(PWTEST,test_other)
     fftwf_cleanup();
 #endif
 }
-
 TEST_F(PWTEST, test_no_plane_wave_message_global_empty_k)
 {
     ModulePW::PW_Basis_K pwktest(device_flag, precision_flag);
@@ -201,4 +200,4 @@ TEST_F(PWTEST, test_no_plane_wave_message_parallel_local_empty)
                     testing::HasSubstr("Current core has no plane waves! Please reduce the cores."));
     }
 #endif
-}
+}
diff --git a/source/source_cell/atom_pseudo.h b/source/source_cell/atom_pseudo.h
@@ -1,9 +1,7 @@
 #ifndef ATOM_PSEUDO_H
 #define ATOM_PSEUDO_H
 
-#include "source_base/global_variable.h"
 #include "source_base/vector3.h"
-#include "source_io/module_output/output.h"
 #include "source_base/complexarray.h"
 #include "source_base/complexmatrix.h"
 #include "pseudo.h"

diff --git a/source/source_cell/atom_spec.cpp b/source/source_cell/atom_spec.cpp
@@ -1,5 +1,6 @@
 #include "atom_spec.h"
 #include "source_io/module_parameter/parameter.h"
+#include "source_io/module_output/output.h"
 #include <cstdlib>
 
 Atom::Atom()

diff --git a/source/source_cell/atom_spec.h b/source/source_cell/atom_spec.h
@@ -1,7 +1,6 @@
 #ifndef ATOM_H
 #define ATOM_H
 
-#include "../source_io/module_output/output.h"
 #include "atom_pseudo.h"
 class Atom
 {

diff --git a/source/source_cell/k_vector_utils.h b/source/source_cell/k_vector_utils.h
@@ -5,7 +5,6 @@
 #ifndef K_VECTOR_UTILS_H
 #define K_VECTOR_UTILS_H
 
-#include "source_base/global_variable.h"
 #include "source_base/matrix3.h"
 #include "source_cell/unitcell.h"
 

diff --git a/source/source_cell/klist.h b/source/source_cell/klist.h
@@ -2,7 +2,6 @@
 #define K_VECTORS_H
 
 #include "source_base/global_function.h"
-#include "source_base/global_variable.h"
 #include "source_base/matrix3.h"
 #include "source_cell/unitcell.h"
 #include "parallel_kpoints.h"

diff --git a/source/source_cell/module_neighbor/sltk_atom.h b/source/source_cell/module_neighbor/sltk_atom.h
@@ -2,8 +2,6 @@
 #define INCLUDE_FATOM
 
 #include <memory>
-#include "sltk_util.h"
-#include "source_base/timer.h"
 #include <vector>
 
 // a class contains the atom position, 

diff --git a/source/source_cell/module_neighbor/sltk_atom_arrange.h b/source/source_cell/module_neighbor/sltk_atom_arrange.h
@@ -1,7 +1,6 @@
 #ifndef ATOM_ARRANGE_H
 #define ATOM_ARRANGE_H
 
-#include "sltk_grid.h"
 #include "sltk_grid_driver.h"
 
 

diff --git a/source/source_cell/module_neighbor/sltk_grid.h b/source/source_cell/module_neighbor/sltk_grid.h
@@ -3,7 +3,6 @@
 
 #include "source_cell/unitcell.h"
 #include "sltk_atom.h"
-#include "sltk_util.h"
 
 #include <functional>
 #include <stdexcept>

diff --git a/source/source_cell/module_neighbor/sltk_grid_driver.h b/source/source_cell/module_neighbor/sltk_grid_driver.h
@@ -2,11 +2,8 @@
 #define GRID_DRIVER_H
 
 #include "source_base/global_function.h"
-#include "source_base/global_variable.h"
 #include "source_base/vector3.h"
 #include "source_cell/unitcell.h"
-#include "source_pw/module_pwdft/structure_factor.h"
-#include "sltk_atom.h"
 #include "sltk_grid.h"
 
 #include <memory>

diff --git a/source/source_cell/module_symmetry/symm_analysis.cpp b/source/source_cell/module_symmetry/symm_analysis.cpp
@@ -1,5 +1,6 @@
 #include "symmetry.h"
 #include "source_io/module_parameter/parameter.h"
+#include "source_io/module_output/output.h"
 
 using namespace ModuleSymmetry;
 

diff --git a/source/source_cell/module_symmetry/symmetry.h b/source/source_cell/module_symmetry/symmetry.h
@@ -6,7 +6,6 @@
 #include "source_base/timer.h"
 #include "source_base/mathzone.h"
 #include "source_base/constants.h"
-#include "source_io/module_output/output.h"
 #include "symmetry_basic.h"
 
 namespace ModuleSymmetry

diff --git a/source/source_cell/module_symmetry/test/symmetry_test_analysis.cpp b/source/source_cell/module_symmetry/test/symmetry_test_analysis.cpp
@@ -1,4 +1,5 @@
 #include "symmetry_test_cases.h"
+#include "source_io/module_output/output.h"
 #include "mpi.h"
 /************************************************
  *  unit test of class Symmetry

diff --git a/source/source_cell/module_symmetry/test/symmetry_test_symtrz.cpp b/source/source_cell/module_symmetry/test/symmetry_test_symtrz.cpp
@@ -1,4 +1,5 @@
 #include "symmetry_test_cases.h"
+#include "source_io/module_output/output.h"
 #include "mpi.h"
 
 /************************************************

diff --git a/source/source_cell/pseudo.cpp b/source/source_cell/pseudo.cpp
@@ -1,5 +1,6 @@
 #include "pseudo.h"
 #include "source_base/tool_title.h"
+#include "source_io/module_output/output.h"
 #include <cstdint>
 
 pseudo::pseudo()

diff --git a/source/source_cell/pseudo.h b/source/source_cell/pseudo.h
@@ -3,7 +3,8 @@
 
 #include <cstdint>
 #include "source_base/global_function.h"
-#include "source_io/module_output/output.h"
+#include "source_base/matrix.h"
+#include "source_base/realarray.h"
 
 //-----------------------------------------
 // read in pseudopotentials

diff --git a/source/source_cell/setup_nonlocal.h b/source/source_cell/setup_nonlocal.h
@@ -2,8 +2,6 @@
 #define INFONONLOCAL_H
 
 #include "atom_spec.h"
-#include "../source_base/global_function.h"
-#include "../source_base/global_variable.h"
 #include "../source_basis/module_ao/ORB_nonlocal.h"
 #include "../source_basis/module_ao/ORB_read.h"
 class InfoNonlocal

diff --git a/source/source_cell/test/read_atoms_helper_test.cpp b/source/source_cell/test/read_atoms_helper_test.cpp
@@ -3,6 +3,7 @@
 #include "../read_atoms_helper.h"
 #include "source_base/vector3.h"
 #include "source_base/matrix3.h"
+#include "source_io/module_output/output.h"
 #include <sstream>
 #include <fstream>
 

diff --git a/source/source_cell/test/unitcell_test_readpp.cpp b/source/source_cell/test/unitcell_test_readpp.cpp
@@ -8,6 +8,7 @@
 #include "source_base/mathzone.h"
 #include "source_cell/check_atomic_stru.h"
 #include "source_cell/unitcell.h"
+#include "source_estate/cal_nelec_nband.h"
 #include "source_estate/read_pseudo.h"
 #include <valarray>
 #include <vector>

diff --git a/source/source_cell/unitcell.cpp b/source/source_cell/unitcell.cpp
@@ -7,6 +7,7 @@
 #include "unitcell.h"
 #include "bcast_cell.h"
 #include "source_base/tool_quit.h"
+#include "source_io/module_output/output.h"
 #include "source_io/module_parameter/parameter.h"
 #include "source_cell/read_stru.h"
 #include "source_base/atom_in.h"

diff --git a/source/source_cell/unitcell.h b/source/source_cell/unitcell.h
@@ -2,14 +2,11 @@
 #define UNITCELL_H
 
 #include "source_base/global_function.h"
-#include "source_base/global_variable.h"
 #include "source_cell/sep_cell.h"
 #include "source_estate/magnetism.h"
-#include "source_io/module_output/output.h"
 #include "module_symmetry/symmetry.h"
 
 #ifdef __LCAO
-#include "source_basis/module_ao/ORB_read.h"
 #include "setup_nonlocal.h"
 #endif
 

diff --git a/source/source_cell/update_cell.cpp b/source/source_cell/update_cell.cpp
@@ -1,6 +1,7 @@
 #include "update_cell.h"
 #include "bcast_cell.h"
 #include "source_base/global_function.h"
+#include "source_io/module_output/output.h"
 
 namespace unitcell
 {

diff --git a/source/source_esolver/esolver.cpp b/source/source_esolver/esolver.cpp
@@ -12,10 +12,7 @@
 #include "esolver_ks_lcao_tddft.h"
 #include "esolver_ks_lcaopw.h"
 #include "source_lcao/module_lr/esolver_lrtd_lcao.h"
-extern "C"
-{
 #include "source_base/module_external/blacs_connector.h"
-}
 #endif
 #include "esolver_dp.h"
 #include "esolver_nep.h"

diff --git a/source/source_esolver/esolver.h b/source/source_esolver/esolver.h
@@ -3,7 +3,8 @@
 
 #include "source_base/matrix.h"
 #include "source_cell/unitcell.h"
-#include "source_io/module_parameter/parameter.h"
+
+struct Input_para;
 
 namespace ModuleESolver
 {

diff --git a/source/source_esolver/esolver_double_xc.cpp b/source/source_esolver/esolver_double_xc.cpp
@@ -5,6 +5,7 @@
 #ifdef __MLALGO
 #include "source_lcao/module_deepks/LCAO_deepks.h"
 #include "source_lcao/module_deepks/LCAO_deepks_interface.h"
+#include "source_lcao/module_deepks/LCAO_deepks_io.h"
 #endif
 #include "source_lcao/FORCE_STRESS.h"
 

diff --git a/source/source_esolver/esolver_dp.cpp b/source/source_esolver/esolver_dp.cpp
@@ -18,6 +18,7 @@
  * @date 2023-05-15
  */
 #include "esolver_dp.h"
+#include "source_io/module_parameter/parameter.h"
 
 #include "source_base/parallel_common.h"
 #include "source_base/timer.h"

diff --git a/source/source_esolver/esolver_fp.h b/source/source_esolver/esolver_fp.h
@@ -6,7 +6,6 @@
 #include "source_base/timer_wrapper.h"
 
 #include "source_basis/module_pw/pw_basis.h" // plane wave basis
-#include "source_cell/module_symmetry/symmetry.h" // symmetry analysis
 #include "source_estate/elecstate.h" // electronic states
 #include "source_estate/module_charge/charge_extra.h" // charge extrapolation
 #include "source_hamilt/module_surchem/surchem.h" // solvation model

diff --git a/source/source_esolver/esolver_ks.h b/source/source_esolver/esolver_ks.h
@@ -8,6 +8,7 @@
 #include "source_hamilt/hamilt.h" // use Hamiltonian
 #include "source_hamilt/hamilt_base.h" // use Hamiltonian base class
 #include "source_lcao/module_dftu/dftu.h" // mohan add 20251107
+#include "source_pw/module_pwdft/vnl_pw.h"
 
 namespace ModuleESolver
 {

diff --git a/source/source_esolver/esolver_ks_lcao.cpp b/source/source_esolver/esolver_ks_lcao.cpp
@@ -1,4 +1,6 @@
 #include "esolver_ks_lcao.h"
+#include "source_base/module_external/blacs_connector.h"
+#include "source_cell/module_neighbor/sltk_atom_arrange.h"
 #include "source_estate/elecstate_tools.h"
 #include "source_lcao/module_deltaspin/spin_constrain.h"
 #include "source_lcao/module_deltaspin/deltaspin_lcao.h"