diff --git a/source/Makefile.Objects b/source/Makefile.Objects index bfc5f023b9..58ea940809 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -491,7 +491,7 @@ OBJS_IO=input_conv.o\ write_wfc_pw.o\ winput.o\ write_cube.o\ - write_pot.o\ + write_elecstat_pot.o\ write_dipole.o\ td_current_io.o\ write_wfc_r.o\ diff --git a/source/module_esolver/esolver_ks_lcao.cpp b/source/module_esolver/esolver_ks_lcao.cpp index 6ef25b4ca4..cfb1e28d89 100644 --- a/source/module_esolver/esolver_ks_lcao.cpp +++ b/source/module_esolver/esolver_ks_lcao.cpp @@ -12,8 +12,8 @@ #include "module_io/to_qo.h" #include "module_io/write_HS.h" #include "module_io/write_eband_terms.hpp" +#include "module_io/write_elecstat_pot.h" #include "module_io/write_istate_info.h" -#include "module_io/write_pot.h" #include "module_io/write_proj_band_lcao.h" #include "module_io/write_vxc.hpp" #include "module_parameter/parameter.h" diff --git a/source/module_esolver/esolver_ks_lcaopw.cpp b/source/module_esolver/esolver_ks_lcaopw.cpp index bf8de381fd..35c9854345 100644 --- a/source/module_esolver/esolver_ks_lcaopw.cpp +++ b/source/module_esolver/esolver_ks_lcaopw.cpp @@ -23,6 +23,7 @@ //--------------------------------------------------- #include "module_base/memory.h" #include "module_elecstate/elecstate_pw.h" +#include "module_hamilt_pw/hamilt_pwdft/hamilt_lcaopw.h" #include "module_hamilt_pw/hamilt_pwdft/hamilt_pw.h" #include "module_hsolver/diago_iter_assist.h" #include "module_hsolver/hsolver_lcaopw.h" @@ -34,15 +35,13 @@ #include "module_io/rho_io.h" #include "module_io/to_wannier90_pw.h" #include "module_io/winput.h" -#include "module_io/write_pot.h" +#include "module_io/write_elecstat_pot.h" #include "module_io/write_wfc_r.h" +#include "module_parameter/parameter.h" #include #include - #include -#include "module_hamilt_pw/hamilt_pwdft/hamilt_lcaopw.h" -#include "module_parameter/parameter.h" #ifdef __LCAO #include "module_io/write_vxc_lip.hpp" #endif diff --git a/source/module_esolver/esolver_ks_pw.cpp b/source/module_esolver/esolver_ks_pw.cpp index 6dd73ed37d..adc86100c8 100644 --- a/source/module_esolver/esolver_ks_pw.cpp +++ b/source/module_esolver/esolver_ks_pw.cpp @@ -37,7 +37,7 @@ #include "module_io/numerical_descriptor.h" #include "module_io/to_wannier90_pw.h" #include "module_io/winput.h" -#include "module_io/write_pot.h" +#include "module_io/write_elecstat_pot.h" #include "module_io/write_wfc_r.h" #include "module_parameter/parameter.h" #ifdef USE_PAW diff --git a/source/module_esolver/esolver_of.cpp b/source/module_esolver/esolver_of.cpp index cc4ab23dd3..f0f1668a1d 100644 --- a/source/module_esolver/esolver_of.cpp +++ b/source/module_esolver/esolver_of.cpp @@ -2,7 +2,7 @@ #include "module_io/cube_io.h" #include "module_io/output_log.h" -#include "module_io/write_pot.h" +#include "module_io/write_elecstat_pot.h" //-----------temporary------------------------- #include "module_base/global_function.h" #include "module_elecstate/module_charge/symmetry_rho.h" diff --git a/source/module_esolver/lcao_before_scf.cpp b/source/module_esolver/lcao_before_scf.cpp index a76dcd3f9e..b3404c03ce 100644 --- a/source/module_esolver/lcao_before_scf.cpp +++ b/source/module_esolver/lcao_before_scf.cpp @@ -28,7 +28,7 @@ #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" #include "module_io/cube_io.h" #include "module_io/read_wfc_nao.h" -#include "module_io/write_pot.h" +#include "module_io/write_elecstat_pot.h" #include "module_io/write_wfc_nao.h" #ifdef __EXX #include "module_io/restart_exx_csr.h" diff --git a/source/module_esolver/lcao_gets.cpp b/source/module_esolver/lcao_gets.cpp index 8686a26192..264f9b8a06 100644 --- a/source/module_esolver/lcao_gets.cpp +++ b/source/module_esolver/lcao_gets.cpp @@ -12,6 +12,7 @@ #ifdef __DEEPKS #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" #endif +#include "module_base/formatter.h" #include "module_elecstate/elecstate_lcao.h" #include "module_elecstate/module_dm/cal_dm_psi.h" #include "module_hamilt_general/module_ewald/H_Ewald_pw.h" @@ -20,11 +21,10 @@ #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" +#include "module_io/read_wfc_nao.h" #include "module_io/rho_io.h" -#include "module_io/write_pot.h" +#include "module_io/write_elecstat_pot.h" #include "module_io/write_wfc_nao.h" -#include "module_io/read_wfc_nao.h" -#include "module_base/formatter.h" #ifdef __EXX #include "module_io/restart_exx_csr.h" #endif diff --git a/source/module_esolver/lcao_nscf.cpp b/source/module_esolver/lcao_nscf.cpp index a528e39635..133c4ad026 100644 --- a/source/module_esolver/lcao_nscf.cpp +++ b/source/module_esolver/lcao_nscf.cpp @@ -14,11 +14,12 @@ #include "module_io/to_wannier90_lcao.h" #include "module_io/to_wannier90_lcao_in_pw.h" #include "module_io/write_HS_R.h" -#include "module_io/write_pot.h" +#include "module_io/write_elecstat_pot.h" #include "module_parameter/parameter.h" #ifdef __DEEPKS #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" #endif +#include "module_base/formatter.h" #include "module_elecstate/elecstate_lcao.h" #include "module_elecstate/module_dm/cal_dm_psi.h" #include "module_hamilt_general/module_ewald/H_Ewald_pw.h" @@ -27,11 +28,10 @@ #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" +#include "module_io/read_wfc_nao.h" #include "module_io/rho_io.h" -#include "module_io/write_pot.h" +#include "module_io/write_elecstat_pot.h" #include "module_io/write_wfc_nao.h" -#include "module_io/read_wfc_nao.h" -#include "module_base/formatter.h" #ifdef __EXX #include "module_io/restart_exx_csr.h" #endif diff --git a/source/module_esolver/lcao_others.cpp b/source/module_esolver/lcao_others.cpp index 08a6ebaeec..e098c86003 100644 --- a/source/module_esolver/lcao_others.cpp +++ b/source/module_esolver/lcao_others.cpp @@ -17,6 +17,7 @@ #ifdef __DEEPKS #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" #endif +#include "module_base/formatter.h" #include "module_elecstate/elecstate_lcao.h" #include "module_elecstate/module_dm/cal_dm_psi.h" #include "module_hamilt_general/module_ewald/H_Ewald_pw.h" @@ -25,11 +26,10 @@ #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" +#include "module_io/read_wfc_nao.h" #include "module_io/rho_io.h" -#include "module_io/write_pot.h" +#include "module_io/write_elecstat_pot.h" #include "module_io/write_wfc_nao.h" -#include "module_io/read_wfc_nao.h" -#include "module_base/formatter.h" #ifdef __EXX #include "module_io/restart_exx_csr.h" #endif diff --git a/source/module_esolver/pw_fun.cpp b/source/module_esolver/pw_fun.cpp index 284cc45713..9db8f3d8fa 100644 --- a/source/module_esolver/pw_fun.cpp +++ b/source/module_esolver/pw_fun.cpp @@ -37,7 +37,7 @@ #include "module_io/rho_io.h" #include "module_io/to_wannier90_pw.h" #include "module_io/winput.h" -#include "module_io/write_pot.h" +#include "module_io/write_elecstat_pot.h" #include "module_io/write_wfc_r.h" #include "module_parameter/parameter.h" #ifdef USE_PAW diff --git a/source/module_esolver/pw_init_after_vc.cpp b/source/module_esolver/pw_init_after_vc.cpp index 3e8359bfef..410bbcd073 100644 --- a/source/module_esolver/pw_init_after_vc.cpp +++ b/source/module_esolver/pw_init_after_vc.cpp @@ -37,7 +37,7 @@ #include "module_io/rho_io.h" #include "module_io/to_wannier90_pw.h" #include "module_io/winput.h" -#include "module_io/write_pot.h" +#include "module_io/write_elecstat_pot.h" #include "module_io/write_wfc_r.h" #include "module_parameter/parameter.h" #ifdef USE_PAW diff --git a/source/module_esolver/pw_init_globalc.cpp b/source/module_esolver/pw_init_globalc.cpp index 0c35e5dbe0..95729869fd 100644 --- a/source/module_esolver/pw_init_globalc.cpp +++ b/source/module_esolver/pw_init_globalc.cpp @@ -37,7 +37,7 @@ #include "module_io/rho_io.h" #include "module_io/to_wannier90_pw.h" #include "module_io/winput.h" -#include "module_io/write_pot.h" +#include "module_io/write_elecstat_pot.h" #include "module_io/write_wfc_r.h" #include "module_parameter/parameter.h" #ifdef USE_PAW diff --git a/source/module_esolver/pw_nscf.cpp b/source/module_esolver/pw_nscf.cpp index 7a87ab67b4..0bd24df461 100644 --- a/source/module_esolver/pw_nscf.cpp +++ b/source/module_esolver/pw_nscf.cpp @@ -37,7 +37,7 @@ #include "module_io/rho_io.h" #include "module_io/to_wannier90_pw.h" #include "module_io/winput.h" -#include "module_io/write_pot.h" +#include "module_io/write_elecstat_pot.h" #include "module_io/write_wfc_r.h" #include "module_parameter/parameter.h" #ifdef USE_PAW diff --git a/source/module_esolver/pw_others.cpp b/source/module_esolver/pw_others.cpp index ab0352fe3b..b66f1f6842 100644 --- a/source/module_esolver/pw_others.cpp +++ b/source/module_esolver/pw_others.cpp @@ -37,7 +37,7 @@ #include "module_io/rho_io.h" #include "module_io/to_wannier90_pw.h" #include "module_io/winput.h" -#include "module_io/write_pot.h" +#include "module_io/write_elecstat_pot.h" #include "module_io/write_wfc_r.h" #include "module_parameter/parameter.h" #ifdef USE_PAW diff --git a/source/module_esolver/set_matrix_grid.cpp b/source/module_esolver/set_matrix_grid.cpp index 207e9e7198..f0efb10077 100644 --- a/source/module_esolver/set_matrix_grid.cpp +++ b/source/module_esolver/set_matrix_grid.cpp @@ -1,23 +1,21 @@ #include "esolver_ks_lcao.h" - -#include "module_elecstate/module_charge/symmetry_rho.h" -#include "module_esolver/esolver_ks_lcao.h" -#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" -#include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_base/timer.h" #include "module_cell/module_neighbor/sltk_atom_arrange.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_parameter/parameter.h" #include "module_elecstate/elecstate_lcao.h" +#include "module_elecstate/module_charge/symmetry_rho.h" #include "module_elecstate/module_dm/cal_dm_psi.h" +#include "module_esolver/esolver_ks_lcao.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" +#include "module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" +#include "module_hamilt_pw/hamilt_pwdft/global.h" +#include "module_io/read_wfc_nao.h" #include "module_io/rho_io.h" -#include "module_io/write_pot.h" +#include "module_io/write_elecstat_pot.h" #include "module_io/write_wfc_nao.h" -#include "module_io/read_wfc_nao.h" - +#include "module_parameter/parameter.h" namespace ModuleESolver { diff --git a/source/module_io/CMakeLists.txt b/source/module_io/CMakeLists.txt index f97a3ce012..f6b3b4f616 100644 --- a/source/module_io/CMakeLists.txt +++ b/source/module_io/CMakeLists.txt @@ -19,7 +19,7 @@ list(APPEND objects binstream.cpp write_wfc_pw.cpp write_cube.cpp - write_pot.cpp + write_elecstat_pot.cpp write_dipole.cpp td_current_io.cpp write_wfc_r.cpp diff --git a/source/module_io/write_pot.cpp b/source/module_io/write_elecstat_pot.cpp similarity index 99% rename from source/module_io/write_pot.cpp rename to source/module_io/write_elecstat_pot.cpp index bd574ab33b..8bc6cdabf3 100644 --- a/source/module_io/write_pot.cpp +++ b/source/module_io/write_elecstat_pot.cpp @@ -1,5 +1,3 @@ -#include "write_pot.h" - #include "module_base/element_name.h" #include "module_base/timer.h" #include "module_elecstate/potentials/H_Hartree_pw.h" @@ -7,6 +5,7 @@ #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_io/cube_io.h" #include "module_io/output_log.h" +#include "write_elecstat_pot.h" namespace ModuleIO { diff --git a/source/module_io/write_pot.h b/source/module_io/write_elecstat_pot.h similarity index 100% rename from source/module_io/write_pot.h rename to source/module_io/write_elecstat_pot.h