deepmodeling · mohanchen · Jun 17, 2025 · Jun 17, 2025
diff --git a/docs/CONTRIBUTING.md b/docs/CONTRIBUTING.md
@@ -57,7 +57,7 @@ For those who are interested in the source code, the following figure shows the
 |-- module_elecstate            The module for defining the electronic state and its operations.
 |   |-- module_charge           The module for calculating the charge density, charge mixing
 |   |-- potentials              The module for calculating the potentials, including Hartree, exchange-correlation, local pseudopotential, etc.
-|-- module_esolver              The module defining task-specific driver of corresponding workflow for evaluating energies, forces, etc., including lj, dp, ks, sdft, ofdft, etc.
+|-- source_esolver              The module defining task-specific driver of corresponding workflow for evaluating energies, forces, etc., including lj, dp, ks, sdft, ofdft, etc.
 |   |                           TDDFT, Orbital-free DFT, etc.
 |-- module_hamilt_general       The module for defining general Hamiltonian that can be used both in PW and LCAO calculations.
 |   |-- module_ewald            The module for calculating the Ewald summation.

diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt
@@ -10,7 +10,7 @@ add_subdirectory(module_basis/module_ao)
 add_subdirectory(module_basis/module_nao)
 add_subdirectory(module_md)
 add_subdirectory(module_basis/module_pw)
-add_subdirectory(module_esolver)
+add_subdirectory(source_esolver)
 add_subdirectory(module_hamilt_lcao/module_gint)
 add_subdirectory(module_io)
 add_subdirectory(module_relax)

diff --git a/source/Makefile.Objects b/source/Makefile.Objects
@@ -29,7 +29,7 @@ VPATH=./src_global:\
 ./module_md:\
 ./module_basis/module_pw:\
 ./module_basis/module_pw/module_fft:\
-./module_esolver:\
+./source_esolver:\
 ./module_hsolver:\
 ./module_hsolver/kernels:\
 ./module_hsolver/genelpa:\

diff --git a/source/module_base/module_device/device.h b/source/module_base/module_device/device.h
@@ -32,7 +32,7 @@ namespace information
 
 /**
  * @brief Get the device info object
- * for module_esolver
+ * for source_esolver
  */
 std::string get_device_info(std::string device_flag);
 

diff --git a/source/module_hamilt_lcao/module_tddft/evolve_elec.h b/source/module_hamilt_lcao/module_tddft/evolve_elec.h
@@ -8,8 +8,8 @@
 #include "module_base/module_device/device.h"                  // base_device
 #include "module_base/module_device/memory_op.h"               // memory operations
 #include "module_base/scalapack_connector.h"                   // Cpxgemr2d
-#include "module_esolver/esolver_ks_lcao.h"
-#include "module_esolver/esolver_ks_lcao_tddft.h"
+#include "source_esolver/esolver_ks_lcao.h"
+#include "source_esolver/esolver_ks_lcao_tddft.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h"
 #include "module_psi/psi.h"
 

diff --git a/source/module_hamilt_lcao/module_tddft/evolve_psi.cpp b/source/module_hamilt_lcao/module_tddft/evolve_psi.cpp
@@ -6,7 +6,7 @@
 #include "module_base/module_container/ATen/kernels/blas.h"   // cuBLAS handle
 #include "module_base/module_container/ATen/kernels/lapack.h" // cuSOLVER handle
 #include "module_base/scalapack_connector.h"
-#include "module_esolver/esolver_ks_lcao_tddft.h" // use gatherMatrix
+#include "source_esolver/esolver_ks_lcao_tddft.h" // use gatherMatrix
 #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_parameter/parameter.h"

diff --git a/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h b/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h
@@ -4,7 +4,7 @@
 #include "module_base/macros.h"
 #include "module_cell/klist.h"
 #include "module_elecstate/module_pot/potential_new.h"
-#include "module_esolver/esolver_ks_pw.h"
+#include "source_esolver/esolver_ks_pw.h"
 #include "module_hamilt_general/hamilt.h"
 #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h"
 #include "module_base/kernels/math_kernel_op.h"

diff --git a/source/module_lr/esolver_lrtd_lcao.h b/source/module_lr/esolver_lrtd_lcao.h
@@ -1,5 +1,5 @@
 #pragma once
-#include "module_esolver/esolver_fp.h"
+#include "source_esolver/esolver_fp.h"
 #include "module_parameter/input_parameter.h"
 #include "module_cell/unitcell.h"
 #include "module_hamilt_general/hamilt.h"
@@ -10,7 +10,7 @@
 #include <vector>   //future tensor
 #include <memory>
 
-#include "module_esolver/esolver_ks_lcao.h" //for the move constructor
+#include "source_esolver/esolver_ks_lcao.h" //for the move constructor
 #include "module_hamilt_lcao/module_gint/gint_gamma.h"
 #include "module_hamilt_lcao/module_gint/gint_k.h"
 #include "module_hamilt_lcao/module_gint/grid_technique.h"

diff --git a/source/module_md/md_base.h b/source/module_md/md_base.h
@@ -1,7 +1,7 @@
 #ifndef MD_BASE_H
 #define MD_BASE_H
 
-#include "module_esolver/esolver.h"
+#include "source_esolver/esolver.h"
 #include "module_parameter/parameter.h"
 
 /**

diff --git a/source/module_md/md_func.h b/source/module_md/md_func.h
@@ -1,7 +1,7 @@
 #ifndef MD_FUNC_H
 #define MD_FUNC_H
 
-#include "module_esolver/esolver.h"
+#include "source_esolver/esolver.h"
 
 #ifdef __MPI
 #include <mpi.h> // MPI functions

diff --git a/source/module_md/run_md.h b/source/module_md/run_md.h
@@ -1,7 +1,7 @@
 #ifndef RUN_MD_H
 #define RUN_MD_H
 
-#include "module_esolver/esolver.h"
+#include "source_esolver/esolver.h"
 #include "module_parameter/parameter.h"
 
 /**

diff --git a/source/module_md/test/CMakeLists.txt b/source/module_md/test/CMakeLists.txt
@@ -48,7 +48,7 @@ list(APPEND depend_files
   ../../module_io/output_log.cpp
   ../../module_io/print_info.cpp
   ../../module_io/cif_io.cpp
-  ../../module_esolver/esolver_lj.cpp
+  ../../source_esolver/esolver_lj.cpp
   ../../module_base/parallel_reduce.cpp
   ../../module_base/parallel_global.cpp
   ../../module_base/parallel_comm.cpp

diff --git a/source/module_md/test/fire_test.cpp b/source/module_md/test/fire_test.cpp
@@ -5,7 +5,7 @@
 #undef private
 #define private public
 #define protected public
-#include "module_esolver/esolver_lj.h"
+#include "source_esolver/esolver_lj.h"
 #include "module_md/fire.h"
 #include "setcell.h"
 #define doublethreshold 1e-12

diff --git a/source/module_md/test/langevin_test.cpp b/source/module_md/test/langevin_test.cpp
@@ -5,7 +5,7 @@
 #undef private
 #define private public
 #define protected public
-#include "module_esolver/esolver_lj.h"
+#include "source_esolver/esolver_lj.h"
 #include "module_md/langevin.h"
 #include "setcell.h"
 #define doublethreshold 1e-12

diff --git a/source/module_md/test/lj_pot_test.cpp b/source/module_md/test/lj_pot_test.cpp
@@ -1,7 +1,7 @@
 #include "gtest/gtest.h"
 #define private public
 #include "module_parameter/parameter.h"
-#include "module_esolver/esolver_lj.h"
+#include "source_esolver/esolver_lj.h"
 #include "module_md/md_func.h"
 #include "setcell.h"
 #undef private

diff --git a/source/module_md/test/md_func_test.cpp b/source/module_md/test/md_func_test.cpp
@@ -5,7 +5,7 @@
 #undef private
 #define private public
 #define protected public
-#include "module_esolver/esolver_lj.h"
+#include "source_esolver/esolver_lj.h"
 #include "module_md/md_func.h"
 #include "setcell.h"
 

diff --git a/source/module_md/test/msst_test.cpp b/source/module_md/test/msst_test.cpp
@@ -5,7 +5,7 @@
 #undef private
 #define private public
 #define protected public
-#include "module_esolver/esolver_lj.h"
+#include "source_esolver/esolver_lj.h"
 #include "module_md/msst.h"
 #include "setcell.h"
 #define doublethreshold 1e-12

diff --git a/source/module_md/test/nhchain_test.cpp b/source/module_md/test/nhchain_test.cpp
@@ -5,7 +5,7 @@
 #undef private
 #define private public
 #define protected public
-#include "module_esolver/esolver_lj.h"
+#include "source_esolver/esolver_lj.h"
 #include "module_md/nhchain.h"
 #include "setcell.h"
 #define doublethreshold 1e-12

diff --git a/source/module_md/test/verlet_test.cpp b/source/module_md/test/verlet_test.cpp
@@ -5,7 +5,7 @@
 #undef private
 #define private public
 #define protected public
-#include "module_esolver/esolver_lj.h"
+#include "source_esolver/esolver_lj.h"
 #include "module_md/verlet.h"
 #include "setcell.h"
 #define doublethreshold 1e-12

diff --git a/source/module_relax/relax_driver.h b/source/module_relax/relax_driver.h
@@ -2,8 +2,8 @@
 #define RELAX_DRIVER_H
 
 #include "module_cell/unitcell.h"
-#include "module_esolver/esolver.h"
-#include "module_esolver/esolver_ks.h"
+#include "source_esolver/esolver.h"
+#include "source_esolver/esolver_ks.h"
 #include "relax_new/relax.h"
 #include "relax_old/relax_old.h"
 #include "relax_old/bfgs.h"

diff --git a/source/module_relax/relax_old/ions_move_methods.h b/source/module_relax/relax_old/ions_move_methods.h
@@ -7,8 +7,8 @@
 #include "ions_move_sd.h"
 #include "bfgs.h"
 #include "lbfgs.h"
-#include "module_esolver/esolver.h"
-#include "module_esolver/esolver_ks.h"
+#include "source_esolver/esolver.h"
+#include "source_esolver/esolver_ks.h"
 
 class Ions_Move_Methods
 {

diff --git a/source/module_relax/relax_old/lbfgs.h b/source/module_relax/relax_old/lbfgs.h
@@ -11,8 +11,8 @@
 #include "module_base/matrix.h"
 #include "module_base/matrix3.h"
 #include "module_cell/unitcell.h"
-#include "module_esolver/esolver.h"
-#include "module_esolver/esolver_ks.h"
+#include "source_esolver/esolver.h"
+#include "source_esolver/esolver_ks.h"
 
 /**
  * @class LBFGS

diff --git a/source/module_relax/relax_old/relax_old.h b/source/module_relax/relax_old/relax_old.h
@@ -4,8 +4,8 @@
 #include "ions_move_methods.h"
 #include "lattice_change_methods.h"
 #include "module_cell/unitcell.h"
-#include "module_esolver/esolver.h"
-#include "module_esolver/esolver_ks.h"
+#include "source_esolver/esolver.h"
+#include "source_esolver/esolver_ks.h"
 
 class Relax_old
 {

diff --git a/source/module_ri/RPA_LRI.h b/source/module_ri/RPA_LRI.h
@@ -6,7 +6,7 @@
 #ifndef RPA_LRI_H
 #define RPA_LRI_H
 
-#include "module_esolver/esolver_ks_lcao.h"
+#include "source_esolver/esolver_ks_lcao.h"
 #include "LRI_CV.h"
 // #include "module_xc/exx_info.h"
 // #include "module_basis/module_ao/ORB_atomic_lm.h"

diff --git a/source/module_esolver/CMakeLists.txt → source/source_esolver/CMakeLists.txt b/source/module_esolver/CMakeLists.txt → source/source_esolver/CMakeLists.txt
diff --git a/source/module_esolver/esolver.cpp → source/source_esolver/esolver.cpp b/source/module_esolver/esolver.cpp → source/source_esolver/esolver.cpp
diff --git a/source/module_esolver/esolver.h → source/source_esolver/esolver.h b/source/module_esolver/esolver.h → source/source_esolver/esolver.h
diff --git a/source/module_esolver/esolver_dm2rho.cpp → source/source_esolver/esolver_dm2rho.cpp b/source/module_esolver/esolver_dm2rho.cpp → source/source_esolver/esolver_dm2rho.cpp
diff --git a/source/module_esolver/esolver_dm2rho.h → source/source_esolver/esolver_dm2rho.h b/source/module_esolver/esolver_dm2rho.h → source/source_esolver/esolver_dm2rho.h
@@ -1,7 +1,7 @@
 #ifndef ESOLVER_DM2RHO_H
 #define ESOLVER_DM2RHO_H
 
-#include "module_esolver/esolver_ks_lcao.h"
+#include "source_esolver/esolver_ks_lcao.h"
 
 #include <memory>
 

diff --git a/source/module_esolver/esolver_dp.cpp → source/source_esolver/esolver_dp.cpp b/source/module_esolver/esolver_dp.cpp → source/source_esolver/esolver_dp.cpp
diff --git a/source/module_esolver/esolver_dp.h → source/source_esolver/esolver_dp.h b/source/module_esolver/esolver_dp.h → source/source_esolver/esolver_dp.h
diff --git a/source/module_esolver/esolver_fp.cpp → source/source_esolver/esolver_fp.cpp b/source/module_esolver/esolver_fp.cpp → source/source_esolver/esolver_fp.cpp
diff --git a/source/module_esolver/esolver_fp.h → source/source_esolver/esolver_fp.h b/source/module_esolver/esolver_fp.h → source/source_esolver/esolver_fp.h
diff --git a/source/module_esolver/esolver_gets.cpp → source/source_esolver/esolver_gets.cpp b/source/module_esolver/esolver_gets.cpp → source/source_esolver/esolver_gets.cpp
diff --git a/source/module_esolver/esolver_gets.h → source/source_esolver/esolver_gets.h b/source/module_esolver/esolver_gets.h → source/source_esolver/esolver_gets.h
@@ -3,7 +3,7 @@
 
 #include "module_basis/module_nao/two_center_bundle.h"
 #include "module_cell/unitcell.h"
-#include "module_esolver/esolver_ks.h"
+#include "source_esolver/esolver_ks.h"
 
 #include <memory>
 

diff --git a/source/module_esolver/esolver_ks.cpp → source/source_esolver/esolver_ks.cpp b/source/module_esolver/esolver_ks.cpp → source/source_esolver/esolver_ks.cpp
diff --git a/source/module_esolver/esolver_ks.h → source/source_esolver/esolver_ks.h b/source/module_esolver/esolver_ks.h → source/source_esolver/esolver_ks.h
diff --git a/source/module_esolver/esolver_ks_lcao.cpp → source/source_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp → source/source_esolver/esolver_ks_lcao.cpp
diff --git a/source/module_esolver/esolver_ks_lcao.h → source/source_esolver/esolver_ks_lcao.h b/source/module_esolver/esolver_ks_lcao.h → source/source_esolver/esolver_ks_lcao.h
diff --git a/.../module_esolver/esolver_ks_lcao_tddft.cpp → .../source_esolver/esolver_ks_lcao_tddft.cpp b/.../module_esolver/esolver_ks_lcao_tddft.cpp → .../source_esolver/esolver_ks_lcao_tddft.cpp
diff --git a/...ce/module_esolver/esolver_ks_lcao_tddft.h → ...ce/source_esolver/esolver_ks_lcao_tddft.h b/...ce/module_esolver/esolver_ks_lcao_tddft.h → ...ce/source_esolver/esolver_ks_lcao_tddft.h
diff --git a/source/module_esolver/esolver_ks_lcaopw.cpp → source/source_esolver/esolver_ks_lcaopw.cpp b/source/module_esolver/esolver_ks_lcaopw.cpp → source/source_esolver/esolver_ks_lcaopw.cpp
diff --git a/source/module_esolver/esolver_ks_lcaopw.h → source/source_esolver/esolver_ks_lcaopw.h b/source/module_esolver/esolver_ks_lcaopw.h → source/source_esolver/esolver_ks_lcaopw.h
@@ -1,6 +1,6 @@
 #ifndef ESOLVER_KS_LIP_H
 #define ESOLVER_KS_LIP_H
-#include "module_esolver/esolver_ks_pw.h"
+#include "source_esolver/esolver_ks_pw.h"
 #include "module_hsolver/hsolver_lcaopw.h"
 
 #ifdef __EXX

diff --git a/source/module_esolver/esolver_ks_pw.cpp → source/source_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp → source/source_esolver/esolver_ks_pw.cpp
diff --git a/source/module_esolver/esolver_ks_pw.h → source/source_esolver/esolver_ks_pw.h b/source/module_esolver/esolver_ks_pw.h → source/source_esolver/esolver_ks_pw.h
diff --git a/source/module_esolver/esolver_lj.cpp → source/source_esolver/esolver_lj.cpp b/source/module_esolver/esolver_lj.cpp → source/source_esolver/esolver_lj.cpp
diff --git a/source/module_esolver/esolver_lj.h → source/source_esolver/esolver_lj.h b/source/module_esolver/esolver_lj.h → source/source_esolver/esolver_lj.h
diff --git a/source/module_esolver/esolver_of.cpp → source/source_esolver/esolver_of.cpp b/source/module_esolver/esolver_of.cpp → source/source_esolver/esolver_of.cpp
diff --git a/source/module_esolver/esolver_of.h → source/source_esolver/esolver_of.h b/source/module_esolver/esolver_of.h → source/source_esolver/esolver_of.h
diff --git a/...e/module_esolver/esolver_of_interface.cpp → ...e/source_esolver/esolver_of_interface.cpp b/...e/module_esolver/esolver_of_interface.cpp → ...e/source_esolver/esolver_of_interface.cpp
diff --git a/source/module_esolver/esolver_of_tool.cpp → source/source_esolver/esolver_of_tool.cpp b/source/module_esolver/esolver_of_tool.cpp → source/source_esolver/esolver_of_tool.cpp
diff --git a/source/module_esolver/esolver_sdft_pw.cpp → source/source_esolver/esolver_sdft_pw.cpp b/source/module_esolver/esolver_sdft_pw.cpp → source/source_esolver/esolver_sdft_pw.cpp
diff --git a/source/module_esolver/esolver_sdft_pw.h → source/source_esolver/esolver_sdft_pw.h b/source/module_esolver/esolver_sdft_pw.h → source/source_esolver/esolver_sdft_pw.h
diff --git a/source/module_esolver/lcao_after_scf.cpp → source/source_esolver/lcao_after_scf.cpp b/source/module_esolver/lcao_after_scf.cpp → source/source_esolver/lcao_after_scf.cpp
diff --git a/source/module_esolver/lcao_before_scf.cpp → source/source_esolver/lcao_before_scf.cpp b/source/module_esolver/lcao_before_scf.cpp → source/source_esolver/lcao_before_scf.cpp
@@ -1,5 +1,5 @@
 #include "module_elecstate/module_charge/symmetry_rho.h"
-#include "module_esolver/esolver_ks_lcao.h"
+#include "source_esolver/esolver_ks_lcao.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h"
 #include "module_hamilt_lcao/module_dftu/dftu.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"

diff --git a/source/module_esolver/lcao_others.cpp → source/source_esolver/lcao_others.cpp b/source/module_esolver/lcao_others.cpp → source/source_esolver/lcao_others.cpp
@@ -1,6 +1,6 @@
 #include "module_elecstate/cal_ux.h"
 #include "module_elecstate/module_charge/symmetry_rho.h"
-#include "module_esolver/esolver_ks_lcao.h"
+#include "source_esolver/esolver_ks_lcao.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h"
 #include "module_hamilt_lcao/module_dftu/dftu.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"

diff --git a/source/module_esolver/pw_others.cpp → source/source_esolver/pw_others.cpp b/source/module_esolver/pw_others.cpp → source/source_esolver/pw_others.cpp
diff --git a/source/module_esolver/pw_setup.cpp → source/source_esolver/pw_setup.cpp b/source/module_esolver/pw_setup.cpp → source/source_esolver/pw_setup.cpp
diff --git a/source/module_esolver/pw_setup.h → source/source_esolver/pw_setup.h b/source/module_esolver/pw_setup.h → source/source_esolver/pw_setup.h
diff --git a/source/module_esolver/rho_restart.cpp → source/source_esolver/rho_restart.cpp b/source/module_esolver/rho_restart.cpp → source/source_esolver/rho_restart.cpp
diff --git a/source/module_esolver/test/CMakeLists.txt → source/source_esolver/test/CMakeLists.txt b/source/module_esolver/test/CMakeLists.txt → source/source_esolver/test/CMakeLists.txt
diff --git a/...e/module_esolver/test/esolver_dp_test.cpp → ...e/source_esolver/test/esolver_dp_test.cpp b/...e/module_esolver/test/esolver_dp_test.cpp → ...e/source_esolver/test/esolver_dp_test.cpp
diff --git a/source/module_esolver/test/for_test.h → source/source_esolver/test/for_test.h b/source/module_esolver/test/for_test.h → source/source_esolver/test/for_test.h
diff --git a/source/module_esolver/test/support/case_1.pb → source/source_esolver/test/support/case_1.pb b/source/module_esolver/test/support/case_1.pb → source/source_esolver/test/support/case_1.pb
diff --git a/source/module_esolver/test/support/case_2.pb → source/source_esolver/test/support/case_2.pb b/source/module_esolver/test/support/case_2.pb → source/source_esolver/test/support/case_2.pb
diff --git a/source/source_main/driver.cpp b/source/source_main/driver.cpp
@@ -3,7 +3,7 @@
 #include "module_base/global_file.h"
 #include "module_base/memory.h"
 #include "module_base/timer.h"
-#include "module_esolver/esolver.h"
+#include "source_esolver/esolver.h"
 #include "module_hamilt_pw/hamilt_pwdft/global.h"
 #include "module_io/cal_test.h"
 #include "module_io/input_conv.h"

diff --git a/tests/04_LJ_DP/50_DP_Al/README b/tests/04_LJ_DP/50_DP_Al/README
@@ -1 +1 @@
-This test is for DP potential in module_esolver
+This test is for DP potential in source_esolver
Original file line number	Diff line number	Diff line change
		@@ -1 +1 @@
		This test is for DP potential in module_esolver
		This test is for DP potential in source_esolver