From 16c1a7a56941ae2229280723c34445fd5439275b Mon Sep 17 00:00:00 2001 From: ubuntu <3158793232@qq.com> Date: Fri, 28 Mar 2025 10:21:16 +0800 Subject: [PATCH 1/3] modify name --- .../module_elecstate/{potentials => module_pot}/H_Hartree_pw.cpp | 0 source/module_elecstate/{potentials => module_pot}/H_Hartree_pw.h | 0 source/module_elecstate/{potentials => module_pot}/H_TDDFT_pw.cpp | 0 source/module_elecstate/{potentials => module_pot}/H_TDDFT_pw.h | 0 source/module_elecstate/{potentials => module_pot}/efield.cpp | 0 source/module_elecstate/{potentials => module_pot}/efield.h | 0 source/module_elecstate/{potentials => module_pot}/gatefield.cpp | 0 source/module_elecstate/{potentials => module_pot}/gatefield.h | 0 source/module_elecstate/{potentials => module_pot}/pot_base.h | 0 source/module_elecstate/{potentials => module_pot}/pot_local.cpp | 0 source/module_elecstate/{potentials => module_pot}/pot_local.h | 0 .../module_elecstate/{potentials => module_pot}/pot_local_paw.cpp | 0 .../module_elecstate/{potentials => module_pot}/pot_local_paw.h | 0 .../module_elecstate/{potentials => module_pot}/pot_surchem.hpp | 0 source/module_elecstate/{potentials => module_pot}/pot_xc.cpp | 0 source/module_elecstate/{potentials => module_pot}/pot_xc.h | 0 .../module_elecstate/{potentials => module_pot}/potential_new.cpp | 0 .../module_elecstate/{potentials => module_pot}/potential_new.h | 0 .../{potentials => module_pot}/potential_types.cpp | 0 19 files changed, 0 insertions(+), 0 deletions(-) rename source/module_elecstate/{potentials => module_pot}/H_Hartree_pw.cpp (100%) rename source/module_elecstate/{potentials => module_pot}/H_Hartree_pw.h (100%) rename source/module_elecstate/{potentials => module_pot}/H_TDDFT_pw.cpp (100%) rename source/module_elecstate/{potentials => module_pot}/H_TDDFT_pw.h (100%) rename source/module_elecstate/{potentials => module_pot}/efield.cpp (100%) rename source/module_elecstate/{potentials => module_pot}/efield.h (100%) rename source/module_elecstate/{potentials => module_pot}/gatefield.cpp (100%) rename source/module_elecstate/{potentials => module_pot}/gatefield.h (100%) rename source/module_elecstate/{potentials => module_pot}/pot_base.h (100%) rename source/module_elecstate/{potentials => module_pot}/pot_local.cpp (100%) rename source/module_elecstate/{potentials => module_pot}/pot_local.h (100%) rename source/module_elecstate/{potentials => module_pot}/pot_local_paw.cpp (100%) rename source/module_elecstate/{potentials => module_pot}/pot_local_paw.h (100%) rename source/module_elecstate/{potentials => module_pot}/pot_surchem.hpp (100%) rename source/module_elecstate/{potentials => module_pot}/pot_xc.cpp (100%) rename source/module_elecstate/{potentials => module_pot}/pot_xc.h (100%) rename source/module_elecstate/{potentials => module_pot}/potential_new.cpp (100%) rename source/module_elecstate/{potentials => module_pot}/potential_new.h (100%) rename source/module_elecstate/{potentials => module_pot}/potential_types.cpp (100%) diff --git a/source/module_elecstate/potentials/H_Hartree_pw.cpp b/source/module_elecstate/module_pot/H_Hartree_pw.cpp similarity index 100% rename from source/module_elecstate/potentials/H_Hartree_pw.cpp rename to source/module_elecstate/module_pot/H_Hartree_pw.cpp diff --git a/source/module_elecstate/potentials/H_Hartree_pw.h b/source/module_elecstate/module_pot/H_Hartree_pw.h similarity index 100% rename from source/module_elecstate/potentials/H_Hartree_pw.h rename to source/module_elecstate/module_pot/H_Hartree_pw.h diff --git a/source/module_elecstate/potentials/H_TDDFT_pw.cpp b/source/module_elecstate/module_pot/H_TDDFT_pw.cpp similarity index 100% rename from source/module_elecstate/potentials/H_TDDFT_pw.cpp rename to source/module_elecstate/module_pot/H_TDDFT_pw.cpp diff --git a/source/module_elecstate/potentials/H_TDDFT_pw.h b/source/module_elecstate/module_pot/H_TDDFT_pw.h similarity index 100% rename from source/module_elecstate/potentials/H_TDDFT_pw.h rename to source/module_elecstate/module_pot/H_TDDFT_pw.h diff --git a/source/module_elecstate/potentials/efield.cpp b/source/module_elecstate/module_pot/efield.cpp similarity index 100% rename from source/module_elecstate/potentials/efield.cpp rename to source/module_elecstate/module_pot/efield.cpp diff --git a/source/module_elecstate/potentials/efield.h b/source/module_elecstate/module_pot/efield.h similarity index 100% rename from source/module_elecstate/potentials/efield.h rename to source/module_elecstate/module_pot/efield.h diff --git a/source/module_elecstate/potentials/gatefield.cpp b/source/module_elecstate/module_pot/gatefield.cpp similarity index 100% rename from source/module_elecstate/potentials/gatefield.cpp rename to source/module_elecstate/module_pot/gatefield.cpp diff --git a/source/module_elecstate/potentials/gatefield.h b/source/module_elecstate/module_pot/gatefield.h similarity index 100% rename from source/module_elecstate/potentials/gatefield.h rename to source/module_elecstate/module_pot/gatefield.h diff --git a/source/module_elecstate/potentials/pot_base.h b/source/module_elecstate/module_pot/pot_base.h similarity index 100% rename from source/module_elecstate/potentials/pot_base.h rename to source/module_elecstate/module_pot/pot_base.h diff --git a/source/module_elecstate/potentials/pot_local.cpp b/source/module_elecstate/module_pot/pot_local.cpp similarity index 100% rename from source/module_elecstate/potentials/pot_local.cpp rename to source/module_elecstate/module_pot/pot_local.cpp diff --git a/source/module_elecstate/potentials/pot_local.h b/source/module_elecstate/module_pot/pot_local.h similarity index 100% rename from source/module_elecstate/potentials/pot_local.h rename to source/module_elecstate/module_pot/pot_local.h diff --git a/source/module_elecstate/potentials/pot_local_paw.cpp b/source/module_elecstate/module_pot/pot_local_paw.cpp similarity index 100% rename from source/module_elecstate/potentials/pot_local_paw.cpp rename to source/module_elecstate/module_pot/pot_local_paw.cpp diff --git a/source/module_elecstate/potentials/pot_local_paw.h b/source/module_elecstate/module_pot/pot_local_paw.h similarity index 100% rename from source/module_elecstate/potentials/pot_local_paw.h rename to source/module_elecstate/module_pot/pot_local_paw.h diff --git a/source/module_elecstate/potentials/pot_surchem.hpp b/source/module_elecstate/module_pot/pot_surchem.hpp similarity index 100% rename from source/module_elecstate/potentials/pot_surchem.hpp rename to source/module_elecstate/module_pot/pot_surchem.hpp diff --git a/source/module_elecstate/potentials/pot_xc.cpp b/source/module_elecstate/module_pot/pot_xc.cpp similarity index 100% rename from source/module_elecstate/potentials/pot_xc.cpp rename to source/module_elecstate/module_pot/pot_xc.cpp diff --git a/source/module_elecstate/potentials/pot_xc.h b/source/module_elecstate/module_pot/pot_xc.h similarity index 100% rename from source/module_elecstate/potentials/pot_xc.h rename to source/module_elecstate/module_pot/pot_xc.h diff --git a/source/module_elecstate/potentials/potential_new.cpp b/source/module_elecstate/module_pot/potential_new.cpp similarity index 100% rename from source/module_elecstate/potentials/potential_new.cpp rename to source/module_elecstate/module_pot/potential_new.cpp diff --git a/source/module_elecstate/potentials/potential_new.h b/source/module_elecstate/module_pot/potential_new.h similarity index 100% rename from source/module_elecstate/potentials/potential_new.h rename to source/module_elecstate/module_pot/potential_new.h diff --git a/source/module_elecstate/potentials/potential_types.cpp b/source/module_elecstate/module_pot/potential_types.cpp similarity index 100% rename from source/module_elecstate/potentials/potential_types.cpp rename to source/module_elecstate/module_pot/potential_types.cpp From 4a20f7b80ce5f39fbd1c6176f4f76ddaf5c4e6b7 Mon Sep 17 00:00:00 2001 From: ubuntu <3158793232@qq.com> Date: Fri, 28 Mar 2025 10:21:51 +0800 Subject: [PATCH 2/3] modify file include --- source/module_elecstate/elecstate_energy_terms.cpp | 6 +++--- source/module_elecstate/elecstate_print.cpp | 6 +++--- source/module_elecstate/test/elecstate_print_test.cpp | 4 ++-- source/module_elecstate/test/potential_new_test.cpp | 2 +- source/module_elecstate/test/potentials_base_test.cpp | 2 +- source/module_esolver/esolver_of_tool.cpp | 4 ++-- source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h | 2 +- source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp | 6 +++--- source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp | 2 +- source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h | 2 +- .../hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp | 2 +- .../hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h | 2 +- .../hamilt_lcaodft/operator_lcao/veff_lcao.h | 2 +- .../module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h | 2 +- source/module_hamilt_lcao/module_tddft/td_velocity.cpp | 2 +- source/module_hamilt_pw/hamilt_pwdft/forces.cpp | 4 ++-- source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp | 4 ++-- source/module_hamilt_pw/hamilt_pwdft/forces_scc.cpp | 4 ++-- source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h | 2 +- source/module_hamilt_pw/hamilt_pwdft/stress_func_har.cpp | 2 +- source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp | 4 ++-- source/module_io/input_conv.cpp | 6 +++--- source/module_io/td_current_io.cpp | 2 +- source/module_io/test/for_testing_input_conv.h | 6 +++--- source/module_io/write_elecstat_pot.cpp | 4 ++-- source/module_lr/esolver_lrtd_lcao.cpp | 2 +- source/module_lr/esolver_lrtd_lcao.h | 2 +- source/module_lr/operator_casida/operator_lr_hxc.h | 2 +- source/module_lr/potentials/pot_hxc_lrtd.cpp | 2 +- source/module_lr/potentials/pot_hxc_lrtd.h | 2 +- source/module_rdmft/rdmft_tools.cpp | 6 +++--- source/module_rdmft/rdmft_tools.h | 2 +- 32 files changed, 51 insertions(+), 51 deletions(-) diff --git a/source/module_elecstate/elecstate_energy_terms.cpp b/source/module_elecstate/elecstate_energy_terms.cpp index cf3d460a021..ee8ac0170a9 100644 --- a/source/module_elecstate/elecstate_energy_terms.cpp +++ b/source/module_elecstate/elecstate_energy_terms.cpp @@ -1,7 +1,7 @@ #include "elecstate.h" -#include "module_elecstate/potentials/H_Hartree_pw.h" -#include "module_elecstate/potentials/efield.h" -#include "module_elecstate/potentials/gatefield.h" +#include "module_elecstate/module_pot/H_Hartree_pw.h" +#include "module_elecstate/module_pot/efield.h" +#include "module_elecstate/module_pot/gatefield.h" #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" #include "module_hamilt_lcao/module_dftu/dftu.h" diff --git a/source/module_elecstate/elecstate_print.cpp b/source/module_elecstate/elecstate_print.cpp index b213e62d539..cd23c7f0a82 100644 --- a/source/module_elecstate/elecstate_print.cpp +++ b/source/module_elecstate/elecstate_print.cpp @@ -2,9 +2,9 @@ #include "module_base/formatter.h" #include "module_base/global_variable.h" #include "module_base/parallel_common.h" -#include "module_elecstate/potentials/H_Hartree_pw.h" -#include "module_elecstate/potentials/efield.h" -#include "module_elecstate/potentials/gatefield.h" +#include "module_elecstate/module_pot/H_Hartree_pw.h" +#include "module_elecstate/module_pot/efield.h" +#include "module_elecstate/module_pot/gatefield.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" #include "module_parameter/parameter.h" diff --git a/source/module_elecstate/test/elecstate_print_test.cpp b/source/module_elecstate/test/elecstate_print_test.cpp index 4904188cf0e..5b628419bdf 100644 --- a/source/module_elecstate/test/elecstate_print_test.cpp +++ b/source/module_elecstate/test/elecstate_print_test.cpp @@ -6,8 +6,8 @@ #include "module_cell/klist.h" #include "module_elecstate/elecstate.h" #include "module_elecstate/module_charge/charge.h" -#include "module_elecstate/potentials/efield.h" -#include "module_elecstate/potentials/gatefield.h" +#include "module_elecstate/module_pot/efield.h" +#include "module_elecstate/module_pot/gatefield.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_parameter/parameter.h" #include "module_elecstate/elecstate_print.h" diff --git a/source/module_elecstate/test/potential_new_test.cpp b/source/module_elecstate/test/potential_new_test.cpp index 4e40756daa4..46e6dc41447 100644 --- a/source/module_elecstate/test/potential_new_test.cpp +++ b/source/module_elecstate/test/potential_new_test.cpp @@ -2,7 +2,7 @@ #include #define private public -#include "module_elecstate/potentials/potential_new.h" +#include "module_elecstate/module_pot/potential_new.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_parameter/parameter.h" // mock functions diff --git a/source/module_elecstate/test/potentials_base_test.cpp b/source/module_elecstate/test/potentials_base_test.cpp index 5a4ce791ad5..218433fafba 100644 --- a/source/module_elecstate/test/potentials_base_test.cpp +++ b/source/module_elecstate/test/potentials_base_test.cpp @@ -1,5 +1,5 @@ #include "gtest/gtest.h" -#include "module_elecstate/potentials/pot_base.h" +#include "module_elecstate/module_pot/pot_base.h" ModuleBase::matrix::~matrix(){} diff --git a/source/module_esolver/esolver_of_tool.cpp b/source/module_esolver/esolver_of_tool.cpp index 235ca1674f5..dae34b995c8 100644 --- a/source/module_esolver/esolver_of_tool.cpp +++ b/source/module_esolver/esolver_of_tool.cpp @@ -1,8 +1,8 @@ #include "esolver_of.h" #include "module_base/formatter.h" #include "module_base/memory.h" -#include "module_elecstate/potentials/efield.h" -#include "module_elecstate/potentials/gatefield.h" +#include "module_elecstate/module_pot/efield.h" +#include "module_elecstate/module_pot/gatefield.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_parameter/parameter.h" #include "module_elecstate/cal_ux.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h index 03333ed43d8..3026bc78374 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h @@ -7,7 +7,7 @@ #include "module_basis/module_nao/two_center_bundle.h" #include "module_elecstate/elecstate.h" #include "module_elecstate/module_dm/density_matrix.h" -#include "module_elecstate/potentials/potential_new.h" +#include "module_elecstate/module_pot/potential_new.h" #include "module_hamilt_lcao/hamilt_lcaodft/force_stress_arrays.h" #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h" #include "module_hamilt_lcao/module_gint/gint_gamma.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp index fd4118f10c0..e4c67d747e1 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp @@ -8,9 +8,9 @@ #include "module_base/timer.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_elecstate/elecstate_lcao.h" -#include "module_elecstate/potentials/H_TDDFT_pw.h" // Taoni add 2025-02-20 -#include "module_elecstate/potentials/efield.h" // liuyu add 2022-05-18 -#include "module_elecstate/potentials/gatefield.h" // liuyu add 2022-09-13 +#include "module_elecstate/module_pot/H_TDDFT_pw.h" // Taoni add 2025-02-20 +#include "module_elecstate/module_pot/efield.h" // liuyu add 2022-05-18 +#include "module_elecstate/module_pot/gatefield.h" // liuyu add 2022-09-13 #include "module_hamilt_general/module_surchem/surchem.h" //sunml add 2022-08-10 #include "module_hamilt_general/module_vdw/vdw.h" #include "module_parameter/parameter.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp index 5a4edbba06c..35184682e07 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp @@ -23,7 +23,7 @@ #include "module_hsolver/diago_elpa.h" #endif -#include "module_elecstate/potentials/H_TDDFT_pw.h" +#include "module_elecstate/module_pot/H_TDDFT_pw.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h index 74a9f08d4a6..c7ead226253 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h @@ -5,7 +5,7 @@ #include "module_cell/klist.h" #include "module_cell/module_neighbor/sltk_atom_arrange.h" #include "module_elecstate/module_dm/density_matrix.h" -#include "module_elecstate/potentials/potential_new.h" +#include "module_elecstate/module_pot/potential_new.h" #include "module_hamilt_general/hamilt.h" #include "module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp" #include "module_hamilt_lcao/module_gint/gint_gamma.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp index 45bd66f558c..382f53350e6 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp @@ -6,7 +6,7 @@ #include "module_base/timer.h" #include "module_base/tool_title.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" -#include "module_elecstate/potentials/H_TDDFT_pw.h" +#include "module_elecstate/module_pot/H_TDDFT_pw.h" #include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.h" #include "module_hamilt_lcao/hamilt_lcaodft/spar_hsr.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h index b7e347b5fef..fe21016ed6d 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h @@ -3,7 +3,7 @@ #include "module_basis/module_ao/parallel_orbitals.h" #include "module_cell/module_neighbor/sltk_grid_driver.h" #include "module_cell/unitcell.h" -#include "module_elecstate/potentials/H_TDDFT_pw.h" +#include "module_elecstate/module_pot/H_TDDFT_pw.h" #include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h" #include "module_hamilt_lcao/module_hcontainer/hcontainer.h" #include "module_hamilt_lcao/module_tddft/td_velocity.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h index 65f6de8e275..23b1ec5c57a 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h @@ -1,7 +1,7 @@ #ifndef VEFFLCAO_H #define VEFFLCAO_H #include "module_base/timer.h" -#include "module_elecstate/potentials/potential_new.h" +#include "module_elecstate/module_pot/potential_new.h" #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" #include "operator_lcao.h" diff --git a/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h b/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h index e4a7c4fd0b0..ddfd900b168 100644 --- a/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h +++ b/source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h @@ -3,7 +3,7 @@ #include "module_elecstate/module_dm/density_matrix.h" #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" -#include "module_elecstate/potentials/potential_new.h" +#include "module_elecstate/module_pot/potential_new.h" #include "module_cell/unitcell.h" #include "module_hamilt_lcao/hamilt_lcaodft/stress_tools.h" #ifndef TGINT_H diff --git a/source/module_hamilt_lcao/module_tddft/td_velocity.cpp b/source/module_hamilt_lcao/module_tddft/td_velocity.cpp index 72267a31a15..0de067a8776 100644 --- a/source/module_hamilt_lcao/module_tddft/td_velocity.cpp +++ b/source/module_hamilt_lcao/module_tddft/td_velocity.cpp @@ -1,6 +1,6 @@ #include "td_velocity.h" -#include "module_elecstate/potentials/H_TDDFT_pw.h" +#include "module_elecstate/module_pot/H_TDDFT_pw.h" #include "module_parameter/parameter.h" bool TD_Velocity::tddft_velocity = false; diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces.cpp b/source/module_hamilt_pw/hamilt_pwdft/forces.cpp index ea013974ede..e0ea1a3436c 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/forces.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/forces.cpp @@ -10,8 +10,8 @@ #include "module_base/mathzone.h" #include "module_base/timer.h" #include "module_base/tool_threading.h" -#include "module_elecstate/potentials/efield.h" -#include "module_elecstate/potentials/gatefield.h" +#include "module_elecstate/module_pot/efield.h" +#include "module_elecstate/module_pot/gatefield.h" #include "module_hamilt_general/module_ewald/H_Ewald_pw.h" #include "module_hamilt_general/module_surchem/surchem.h" #include "module_hamilt_general/module_vdw/vdw.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp b/source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp index 5c34279a47c..53bb5465a42 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp @@ -10,8 +10,8 @@ #include "module_base/timer.h" #include "module_base/tool_threading.h" #include "module_elecstate/cal_ux.h" -#include "module_elecstate/potentials/efield.h" -#include "module_elecstate/potentials/gatefield.h" +#include "module_elecstate/module_pot/efield.h" +#include "module_elecstate/module_pot/gatefield.h" #include "module_hamilt_general/module_ewald/H_Ewald_pw.h" #include "module_hamilt_general/module_surchem/surchem.h" #include "module_hamilt_general/module_vdw/vdw.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/forces_scc.cpp b/source/module_hamilt_pw/hamilt_pwdft/forces_scc.cpp index b7d760c7b13..60d621a4529 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/forces_scc.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/forces_scc.cpp @@ -8,8 +8,8 @@ #include "module_base/mathzone.h" #include "module_base/timer.h" #include "module_base/tool_threading.h" -#include "module_elecstate/potentials/efield.h" -#include "module_elecstate/potentials/gatefield.h" +#include "module_elecstate/module_pot/efield.h" +#include "module_elecstate/module_pot/gatefield.h" #include "module_hamilt_general/module_ewald/H_Ewald_pw.h" #include "module_hamilt_general/module_surchem/surchem.h" #include "module_hamilt_general/module_vdw/vdw.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h b/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h index 777dc3c9df5..b0eda82160a 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h +++ b/source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h @@ -3,7 +3,7 @@ #include "module_base/macros.h" #include "module_cell/klist.h" -#include "module_elecstate/potentials/potential_new.h" +#include "module_elecstate/module_pot/potential_new.h" #include "module_esolver/esolver_ks_pw.h" #include "module_hamilt_general/hamilt.h" #include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h" diff --git a/source/module_hamilt_pw/hamilt_pwdft/stress_func_har.cpp b/source/module_hamilt_pw/hamilt_pwdft/stress_func_har.cpp index 4d6cfb3387d..44b5ea3b400 100644 --- a/source/module_hamilt_pw/hamilt_pwdft/stress_func_har.cpp +++ b/source/module_hamilt_pw/hamilt_pwdft/stress_func_har.cpp @@ -1,5 +1,5 @@ #include "stress_func.h" -#include "module_elecstate/potentials/H_Hartree_pw.h" +#include "module_elecstate/module_pot/H_Hartree_pw.h" #include "module_parameter/parameter.h" #include "module_base/timer.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" diff --git a/source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp b/source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp index 9b942d7af22..cf127b029d9 100644 --- a/source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp +++ b/source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp @@ -3,8 +3,8 @@ #include "module_base/mathzone.h" #include "module_cell/module_symmetry/symmetry.h" #include "module_elecstate/elecstate.h" -#include "module_elecstate/potentials/efield.h" -#include "module_elecstate/potentials/gatefield.h" +#include "module_elecstate/module_pot/efield.h" +#include "module_elecstate/module_pot/gatefield.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_io/output_log.h" #include "module_parameter/parameter.h" diff --git a/source/module_io/input_conv.cpp b/source/module_io/input_conv.cpp index 19c182d462b..d0b5bf5512c 100644 --- a/source/module_io/input_conv.cpp +++ b/source/module_io/input_conv.cpp @@ -21,7 +21,7 @@ #include "module_hamilt_lcao/module_dftu/dftu.h" #ifdef __LCAO #include "module_basis/module_ao/ORB_read.h" -#include "module_elecstate/potentials/H_TDDFT_pw.h" +#include "module_elecstate/module_pot/H_TDDFT_pw.h" #include "module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h" #include "module_hamilt_lcao/module_tddft/evolve_elec.h" #include "module_hamilt_lcao/module_tddft/td_velocity.h" @@ -37,8 +37,8 @@ #include "module_base/module_device/device.h" #include "module_base/timer.h" #include "module_elecstate/elecstate_lcao.h" -#include "module_elecstate/potentials/efield.h" -#include "module_elecstate/potentials/gatefield.h" +#include "module_elecstate/module_pot/efield.h" +#include "module_elecstate/module_pot/gatefield.h" #include "module_hsolver/hsolver_lcao.h" #include "module_hsolver/hsolver_pw.h" #include "module_md/md_func.h" diff --git a/source/module_io/td_current_io.cpp b/source/module_io/td_current_io.cpp index fe4a537f08a..0f089c6c52e 100644 --- a/source/module_io/td_current_io.cpp +++ b/source/module_io/td_current_io.cpp @@ -8,7 +8,7 @@ #include "module_base/tool_threading.h" #include "module_base/vector3.h" #include "module_elecstate/module_dm/cal_dm_psi.h" -#include "module_elecstate/potentials/H_TDDFT_pw.h" +#include "module_elecstate/module_pot/H_TDDFT_pw.h" #include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h" #include "module_hamilt_lcao/module_tddft/td_current.h" #include "module_hamilt_lcao/module_tddft/td_velocity.h" diff --git a/source/module_io/test/for_testing_input_conv.h b/source/module_io/test/for_testing_input_conv.h index 7abea67bf79..75d5a67b21f 100644 --- a/source/module_io/test/for_testing_input_conv.h +++ b/source/module_io/test/for_testing_input_conv.h @@ -7,9 +7,9 @@ #include "module_elecstate/elecstate_lcao.h" #include "module_elecstate/module_charge/charge_mixing.h" #include "module_elecstate/occupy.h" -#include "module_elecstate/potentials/H_TDDFT_pw.h" -#include "module_elecstate/potentials/efield.h" -#include "module_elecstate/potentials/gatefield.h" +#include "module_elecstate/module_pot/H_TDDFT_pw.h" +#include "module_elecstate/module_pot/efield.h" +#include "module_elecstate/module_pot/gatefield.h" #include "module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h" #include "module_hamilt_lcao/module_dftu/dftu.h" #include "module_hamilt_lcao/module_tddft/evolve_elec.h" diff --git a/source/module_io/write_elecstat_pot.cpp b/source/module_io/write_elecstat_pot.cpp index 8997732a0b2..714fe71f49c 100644 --- a/source/module_io/write_elecstat_pot.cpp +++ b/source/module_io/write_elecstat_pot.cpp @@ -1,8 +1,8 @@ #include "module_base/element_name.h" #include "module_base/timer.h" #include "module_parameter/parameter.h" -#include "module_elecstate/potentials/H_Hartree_pw.h" -#include "module_elecstate/potentials/efield.h" +#include "module_elecstate/module_pot/H_Hartree_pw.h" +#include "module_elecstate/module_pot/efield.h" #include "module_hamilt_pw/hamilt_pwdft/global.h" #include "module_io/cube_io.h" #include "module_io/output_log.h" diff --git a/source/module_lr/esolver_lrtd_lcao.cpp b/source/module_lr/esolver_lrtd_lcao.cpp index d42ce5244be..5bc0ae23aed 100644 --- a/source/module_lr/esolver_lrtd_lcao.cpp +++ b/source/module_lr/esolver_lrtd_lcao.cpp @@ -3,7 +3,7 @@ #include "utils/lr_util.h" #include "hamilt_casida.h" #include "hamilt_ulr.hpp" -#include "module_lr/potentials/pot_hxc_lrtd.h" +#include "module_lr/module_pot/pot_hxc_lrtd.h" #include "module_lr/hsolver_lrtd.hpp" #include "module_lr/lr_spectrum.h" #include diff --git a/source/module_lr/esolver_lrtd_lcao.h b/source/module_lr/esolver_lrtd_lcao.h index a4ff3f85f51..a721a4d2aba 100644 --- a/source/module_lr/esolver_lrtd_lcao.h +++ b/source/module_lr/esolver_lrtd_lcao.h @@ -15,7 +15,7 @@ #include "module_hamilt_lcao/module_gint/gint_k.h" #include "module_hamilt_lcao/module_gint/grid_technique.h" #include "module_elecstate/module_dm/density_matrix.h" -#include "module_lr/potentials/pot_hxc_lrtd.h" +#include "module_lr/module_pot/pot_hxc_lrtd.h" #include "module_lr/hamilt_casida.h" #ifdef __EXX // #include diff --git a/source/module_lr/operator_casida/operator_lr_hxc.h b/source/module_lr/operator_casida/operator_lr_hxc.h index e602d679e11..c7c170434fb 100644 --- a/source/module_lr/operator_casida/operator_lr_hxc.h +++ b/source/module_lr/operator_casida/operator_lr_hxc.h @@ -4,7 +4,7 @@ #include "module_lr/utils/gint_template.h" #include "module_hamilt_lcao/module_gint/grid_technique.h" #include "module_elecstate/module_dm/density_matrix.h" -#include "module_lr/potentials/pot_hxc_lrtd.h" +#include "module_lr/module_pot/pot_hxc_lrtd.h" #include "module_lr/utils/lr_util.h" #include "module_lr/utils/lr_util_hcontainer.h" namespace LR diff --git a/source/module_lr/potentials/pot_hxc_lrtd.cpp b/source/module_lr/potentials/pot_hxc_lrtd.cpp index 5a69a532849..d5aa2628fff 100644 --- a/source/module_lr/potentials/pot_hxc_lrtd.cpp +++ b/source/module_lr/potentials/pot_hxc_lrtd.cpp @@ -1,6 +1,6 @@ #include "pot_hxc_lrtd.h" #include "module_parameter/parameter.h" -#include "module_elecstate/potentials/H_Hartree_pw.h" +#include "module_elecstate/module_pot/H_Hartree_pw.h" #include "module_base/timer.h" #include "module_hamilt_general/module_xc/xc_functional.h" #include diff --git a/source/module_lr/potentials/pot_hxc_lrtd.h b/source/module_lr/potentials/pot_hxc_lrtd.h index c165999ffb9..f2685a65690 100644 --- a/source/module_lr/potentials/pot_hxc_lrtd.h +++ b/source/module_lr/potentials/pot_hxc_lrtd.h @@ -1,5 +1,5 @@ #pragma once -#include "module_elecstate/potentials/H_Hartree_pw.h" +#include "module_elecstate/module_pot/H_Hartree_pw.h" #include "xc_kernel.h" #include #include diff --git a/source/module_rdmft/rdmft_tools.cpp b/source/module_rdmft/rdmft_tools.cpp index dacc2fcc18f..5b43b0cbab3 100644 --- a/source/module_rdmft/rdmft_tools.cpp +++ b/source/module_rdmft/rdmft_tools.cpp @@ -8,9 +8,9 @@ #include "module_base/tool_title.h" #include "module_base/timer.h" #include "module_hamilt_general/module_xc/xc_functional.h" -#include "module_elecstate/potentials/H_Hartree_pw.h" -#include "module_elecstate/potentials/pot_local.h" -#include "module_elecstate/potentials/pot_xc.h" +#include "module_elecstate/module_pot/H_Hartree_pw.h" +#include "module_elecstate/module_pot/pot_local.h" +#include "module_elecstate/module_pot/pot_xc.h" #include "module_hamilt_pw/hamilt_pwdft/structure_factor.h" #include diff --git a/source/module_rdmft/rdmft_tools.h b/source/module_rdmft/rdmft_tools.h index 3f9ff268a5f..801e2e43c57 100644 --- a/source/module_rdmft/rdmft_tools.h +++ b/source/module_rdmft/rdmft_tools.h @@ -11,7 +11,7 @@ #include "module_cell/unitcell.h" #include "module_hamilt_lcao/module_gint/gint_gamma.h" #include "module_hamilt_lcao/module_gint/gint_k.h" -#include "module_elecstate/potentials/potential_new.h" +#include "module_elecstate/module_pot/potential_new.h" #include "module_base/blas_connector.h" #include "module_base/scalapack_connector.h" #include "module_base/parallel_2d.h" From bc7c14c69a5e50cb41a9d5bd240856755cc68fb6 Mon Sep 17 00:00:00 2001 From: ubuntu <3158793232@qq.com> Date: Fri, 28 Mar 2025 10:50:59 +0800 Subject: [PATCH 3/3] add the CMakefile --- source/Makefile.Objects | 2 +- source/module_elecstate/CMakeLists.txt | 18 +++++++++--------- source/module_elecstate/elecstate.h | 2 +- source/module_elecstate/test/CMakeLists.txt | 2 +- source/module_io/write_vxc_lip.hpp | 2 +- source/module_lr/esolver_lrtd_lcao.cpp | 2 +- source/module_lr/esolver_lrtd_lcao.h | 2 +- .../operator_casida/operator_lr_hxc.h | 2 +- 8 files changed, 16 insertions(+), 16 deletions(-) diff --git a/source/Makefile.Objects b/source/Makefile.Objects index f3fdd997255..9b690c5fdf8 100644 --- a/source/Makefile.Objects +++ b/source/Makefile.Objects @@ -35,7 +35,7 @@ VPATH=./src_global:\ ./module_hsolver/module_pexsi:\ ./module_elecstate:\ ./module_elecstate/kernels:\ -./module_elecstate/potentials:\ +./module_elecstate/module_pot:\ ./module_elecstate/module_charge:\ ./module_elecstate/module_dm:\ ./module_psi:\ diff --git a/source/module_elecstate/CMakeLists.txt b/source/module_elecstate/CMakeLists.txt index d2c8d32a483..0bdd120879e 100644 --- a/source/module_elecstate/CMakeLists.txt +++ b/source/module_elecstate/CMakeLists.txt @@ -8,14 +8,14 @@ list(APPEND objects elecstate_pw.cpp elecstate_pw_sdft.cpp elecstate_pw_cal_tau.cpp - potentials/gatefield.cpp - potentials/efield.cpp - potentials/H_Hartree_pw.cpp - potentials/pot_xc.cpp - potentials/pot_local.cpp - potentials/pot_local_paw.cpp - potentials/potential_new.cpp - potentials/potential_types.cpp + module_pot/gatefield.cpp + module_pot/efield.cpp + module_pot/H_Hartree_pw.cpp + module_pot/pot_xc.cpp + module_pot/pot_local.cpp + module_pot/pot_local_paw.cpp + module_pot/potential_new.cpp + module_pot/potential_types.cpp module_charge/charge.cpp module_charge/charge_init.cpp module_charge/charge_mpi.cpp @@ -42,7 +42,7 @@ if(ENABLE_LCAO) list(APPEND objects elecstate_lcao.cpp elecstate_lcao_cal_tau.cpp - potentials/H_TDDFT_pw.cpp + module_pot/H_TDDFT_pw.cpp module_dm/density_matrix.cpp module_dm/density_matrix_io.cpp module_dm/cal_dm_psi.cpp diff --git a/source/module_elecstate/elecstate.h b/source/module_elecstate/elecstate.h index 23fbf171980..5757ab696e5 100644 --- a/source/module_elecstate/elecstate.h +++ b/source/module_elecstate/elecstate.h @@ -5,7 +5,7 @@ #include "module_elecstate/module_charge/charge.h" #include "module_parameter/parameter.h" #include "module_psi/psi.h" -#include "potentials/potential_new.h" +#include "module_pot/potential_new.h" namespace elecstate { diff --git a/source/module_elecstate/test/CMakeLists.txt b/source/module_elecstate/test/CMakeLists.txt index 90d7ed01551..a199ceb478a 100644 --- a/source/module_elecstate/test/CMakeLists.txt +++ b/source/module_elecstate/test/CMakeLists.txt @@ -75,7 +75,7 @@ AddTest( AddTest( TARGET potentials_new LIBS parameter ${math_libs} base device planewave_serial - SOURCES potential_new_test.cpp ../potentials/potential_new.cpp + SOURCES potential_new_test.cpp ../module_pot/potential_new.cpp ) AddTest( diff --git a/source/module_io/write_vxc_lip.hpp b/source/module_io/write_vxc_lip.hpp index 1a50c8d00ed..b5860528554 100644 --- a/source/module_io/write_vxc_lip.hpp +++ b/source/module_io/write_vxc_lip.hpp @@ -7,7 +7,7 @@ #include "module_psi/psi.h" #include "module_cell/unitcell.h" #include "module_cell/klist.h" -#include "module_elecstate/potentials/potential_new.h" +#include "module_elecstate/module_pot/potential_new.h" #include "module_io/write_HS.h" #include diff --git a/source/module_lr/esolver_lrtd_lcao.cpp b/source/module_lr/esolver_lrtd_lcao.cpp index 5bc0ae23aed..d42ce5244be 100644 --- a/source/module_lr/esolver_lrtd_lcao.cpp +++ b/source/module_lr/esolver_lrtd_lcao.cpp @@ -3,7 +3,7 @@ #include "utils/lr_util.h" #include "hamilt_casida.h" #include "hamilt_ulr.hpp" -#include "module_lr/module_pot/pot_hxc_lrtd.h" +#include "module_lr/potentials/pot_hxc_lrtd.h" #include "module_lr/hsolver_lrtd.hpp" #include "module_lr/lr_spectrum.h" #include diff --git a/source/module_lr/esolver_lrtd_lcao.h b/source/module_lr/esolver_lrtd_lcao.h index a721a4d2aba..a4ff3f85f51 100644 --- a/source/module_lr/esolver_lrtd_lcao.h +++ b/source/module_lr/esolver_lrtd_lcao.h @@ -15,7 +15,7 @@ #include "module_hamilt_lcao/module_gint/gint_k.h" #include "module_hamilt_lcao/module_gint/grid_technique.h" #include "module_elecstate/module_dm/density_matrix.h" -#include "module_lr/module_pot/pot_hxc_lrtd.h" +#include "module_lr/potentials/pot_hxc_lrtd.h" #include "module_lr/hamilt_casida.h" #ifdef __EXX // #include diff --git a/source/module_lr/operator_casida/operator_lr_hxc.h b/source/module_lr/operator_casida/operator_lr_hxc.h index c7c170434fb..e602d679e11 100644 --- a/source/module_lr/operator_casida/operator_lr_hxc.h +++ b/source/module_lr/operator_casida/operator_lr_hxc.h @@ -4,7 +4,7 @@ #include "module_lr/utils/gint_template.h" #include "module_hamilt_lcao/module_gint/grid_technique.h" #include "module_elecstate/module_dm/density_matrix.h" -#include "module_lr/module_pot/pot_hxc_lrtd.h" +#include "module_lr/potentials/pot_hxc_lrtd.h" #include "module_lr/utils/lr_util.h" #include "module_lr/utils/lr_util_hcontainer.h" namespace LR