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Refactor:Change potentials to module_pot (#6070)
* modify name * modify file include * add the CMakefile
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+61
-61
lines changed

source/Makefile.Objects

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -35,7 +35,7 @@ VPATH=./src_global:\
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./module_hsolver/module_pexsi:\
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./module_elecstate:\
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./module_elecstate/kernels:\
38-
./module_elecstate/potentials:\
38+
./module_elecstate/module_pot:\
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./module_elecstate/module_charge:\
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./module_elecstate/module_dm:\
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./module_psi:\

source/module_elecstate/CMakeLists.txt

Lines changed: 9 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -8,14 +8,14 @@ list(APPEND objects
88
elecstate_pw.cpp
99
elecstate_pw_sdft.cpp
1010
elecstate_pw_cal_tau.cpp
11-
potentials/gatefield.cpp
12-
potentials/efield.cpp
13-
potentials/H_Hartree_pw.cpp
14-
potentials/pot_xc.cpp
15-
potentials/pot_local.cpp
16-
potentials/pot_local_paw.cpp
17-
potentials/potential_new.cpp
18-
potentials/potential_types.cpp
11+
module_pot/gatefield.cpp
12+
module_pot/efield.cpp
13+
module_pot/H_Hartree_pw.cpp
14+
module_pot/pot_xc.cpp
15+
module_pot/pot_local.cpp
16+
module_pot/pot_local_paw.cpp
17+
module_pot/potential_new.cpp
18+
module_pot/potential_types.cpp
1919
module_charge/charge.cpp
2020
module_charge/charge_init.cpp
2121
module_charge/charge_mpi.cpp
@@ -42,7 +42,7 @@ if(ENABLE_LCAO)
4242
list(APPEND objects
4343
elecstate_lcao.cpp
4444
elecstate_lcao_cal_tau.cpp
45-
potentials/H_TDDFT_pw.cpp
45+
module_pot/H_TDDFT_pw.cpp
4646
module_dm/density_matrix.cpp
4747
module_dm/density_matrix_io.cpp
4848
module_dm/cal_dm_psi.cpp

source/module_elecstate/elecstate.h

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -5,7 +5,7 @@
55
#include "module_elecstate/module_charge/charge.h"
66
#include "module_parameter/parameter.h"
77
#include "module_psi/psi.h"
8-
#include "potentials/potential_new.h"
8+
#include "module_pot/potential_new.h"
99

1010
namespace elecstate
1111
{

source/module_elecstate/elecstate_energy_terms.cpp

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -1,7 +1,7 @@
11
#include "elecstate.h"
2-
#include "module_elecstate/potentials/H_Hartree_pw.h"
3-
#include "module_elecstate/potentials/efield.h"
4-
#include "module_elecstate/potentials/gatefield.h"
2+
#include "module_elecstate/module_pot/H_Hartree_pw.h"
3+
#include "module_elecstate/module_pot/efield.h"
4+
#include "module_elecstate/module_pot/gatefield.h"
55
#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h"
66
#include "module_hamilt_lcao/module_deltaspin/spin_constrain.h"
77
#include "module_hamilt_lcao/module_dftu/dftu.h"

source/module_elecstate/elecstate_print.cpp

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -2,9 +2,9 @@
22
#include "module_base/formatter.h"
33
#include "module_base/global_variable.h"
44
#include "module_base/parallel_common.h"
5-
#include "module_elecstate/potentials/H_Hartree_pw.h"
6-
#include "module_elecstate/potentials/efield.h"
7-
#include "module_elecstate/potentials/gatefield.h"
5+
#include "module_elecstate/module_pot/H_Hartree_pw.h"
6+
#include "module_elecstate/module_pot/efield.h"
7+
#include "module_elecstate/module_pot/gatefield.h"
88
#include "module_hamilt_general/module_xc/xc_functional.h"
99
#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h"
1010
#include "module_parameter/parameter.h"

source/module_elecstate/test/CMakeLists.txt

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Original file line numberDiff line numberDiff line change
@@ -75,7 +75,7 @@ AddTest(
7575
AddTest(
7676
TARGET potentials_new
7777
LIBS parameter ${math_libs} base device planewave_serial
78-
SOURCES potential_new_test.cpp ../potentials/potential_new.cpp
78+
SOURCES potential_new_test.cpp ../module_pot/potential_new.cpp
7979
)
8080

8181
AddTest(

source/module_elecstate/test/elecstate_print_test.cpp

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -6,8 +6,8 @@
66
#include "module_cell/klist.h"
77
#include "module_elecstate/elecstate.h"
88
#include "module_elecstate/module_charge/charge.h"
9-
#include "module_elecstate/potentials/efield.h"
10-
#include "module_elecstate/potentials/gatefield.h"
9+
#include "module_elecstate/module_pot/efield.h"
10+
#include "module_elecstate/module_pot/gatefield.h"
1111
#include "module_hamilt_general/module_xc/xc_functional.h"
1212
#include "module_parameter/parameter.h"
1313
#include "module_elecstate/elecstate_print.h"

source/module_elecstate/test/potential_new_test.cpp

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -2,7 +2,7 @@
22
#include <vector>
33

44
#define private public
5-
#include "module_elecstate/potentials/potential_new.h"
5+
#include "module_elecstate/module_pot/potential_new.h"
66
#include "module_hamilt_general/module_xc/xc_functional.h"
77
#include "module_parameter/parameter.h"
88
// mock functions

source/module_elecstate/test/potentials_base_test.cpp

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1,5 +1,5 @@
11
#include "gtest/gtest.h"
2-
#include "module_elecstate/potentials/pot_base.h"
2+
#include "module_elecstate/module_pot/pot_base.h"
33

44
ModuleBase::matrix::~matrix(){}
55

source/module_esolver/esolver_of_tool.cpp

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -1,8 +1,8 @@
11
#include "esolver_of.h"
22
#include "module_base/formatter.h"
33
#include "module_base/memory.h"
4-
#include "module_elecstate/potentials/efield.h"
5-
#include "module_elecstate/potentials/gatefield.h"
4+
#include "module_elecstate/module_pot/efield.h"
5+
#include "module_elecstate/module_pot/gatefield.h"
66
#include "module_hamilt_pw/hamilt_pwdft/global.h"
77
#include "module_parameter/parameter.h"
88
#include "module_elecstate/cal_ux.h"

source/module_hamilt_lcao/hamilt_lcaodft/FORCE.h

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -7,7 +7,7 @@
77
#include "module_basis/module_nao/two_center_bundle.h"
88
#include "module_elecstate/elecstate.h"
99
#include "module_elecstate/module_dm/density_matrix.h"
10-
#include "module_elecstate/potentials/potential_new.h"
10+
#include "module_elecstate/module_pot/potential_new.h"
1111
#include "module_hamilt_lcao/hamilt_lcaodft/force_stress_arrays.h"
1212
#include "module_hamilt_lcao/module_deepks/LCAO_deepks.h"
1313
#include "module_hamilt_lcao/module_gint/gint_gamma.h"

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -8,9 +8,9 @@
88
#include "module_base/timer.h"
99
#include "module_cell/module_neighbor/sltk_grid_driver.h"
1010
#include "module_elecstate/elecstate_lcao.h"
11-
#include "module_elecstate/potentials/H_TDDFT_pw.h" // Taoni add 2025-02-20
12-
#include "module_elecstate/potentials/efield.h" // liuyu add 2022-05-18
13-
#include "module_elecstate/potentials/gatefield.h" // liuyu add 2022-09-13
11+
#include "module_elecstate/module_pot/H_TDDFT_pw.h" // Taoni add 2025-02-20
12+
#include "module_elecstate/module_pot/efield.h" // liuyu add 2022-05-18
13+
#include "module_elecstate/module_pot/gatefield.h" // liuyu add 2022-09-13
1414
#include "module_hamilt_general/module_surchem/surchem.h" //sunml add 2022-08-10
1515
#include "module_hamilt_general/module_vdw/vdw.h"
1616
#include "module_parameter/parameter.h"

source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp

Lines changed: 1 addition & 1 deletion
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@@ -23,7 +23,7 @@
2323
#include "module_hsolver/diago_elpa.h"
2424
#endif
2525

26-
#include "module_elecstate/potentials/H_TDDFT_pw.h"
26+
#include "module_elecstate/module_pot/H_TDDFT_pw.h"
2727
#include "module_hamilt_general/module_xc/xc_functional.h"
2828
#include "module_hamilt_lcao/module_deltaspin/spin_constrain.h"
2929
#include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h"

source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h

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@@ -5,7 +5,7 @@
55
#include "module_cell/klist.h"
66
#include "module_cell/module_neighbor/sltk_atom_arrange.h"
77
#include "module_elecstate/module_dm/density_matrix.h"
8-
#include "module_elecstate/potentials/potential_new.h"
8+
#include "module_elecstate/module_pot/potential_new.h"
99
#include "module_hamilt_general/hamilt.h"
1010
#include "module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp"
1111
#include "module_hamilt_lcao/module_gint/gint_gamma.h"

source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_ekinetic_lcao.cpp

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@@ -6,7 +6,7 @@
66
#include "module_base/timer.h"
77
#include "module_base/tool_title.h"
88
#include "module_cell/module_neighbor/sltk_grid_driver.h"
9-
#include "module_elecstate/potentials/H_TDDFT_pw.h"
9+
#include "module_elecstate/module_pot/H_TDDFT_pw.h"
1010
#include "module_hamilt_lcao/hamilt_lcaodft/center2_orb-orb11.h"
1111
#include "module_hamilt_lcao/hamilt_lcaodft/spar_hsr.h"
1212
#include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h"

source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/td_nonlocal_lcao.h

Lines changed: 1 addition & 1 deletion
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@@ -3,7 +3,7 @@
33
#include "module_basis/module_ao/parallel_orbitals.h"
44
#include "module_cell/module_neighbor/sltk_grid_driver.h"
55
#include "module_cell/unitcell.h"
6-
#include "module_elecstate/potentials/H_TDDFT_pw.h"
6+
#include "module_elecstate/module_pot/H_TDDFT_pw.h"
77
#include "module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h"
88
#include "module_hamilt_lcao/module_hcontainer/hcontainer.h"
99
#include "module_hamilt_lcao/module_tddft/td_velocity.h"

source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/veff_lcao.h

Lines changed: 1 addition & 1 deletion
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@@ -1,7 +1,7 @@
11
#ifndef VEFFLCAO_H
22
#define VEFFLCAO_H
33
#include "module_base/timer.h"
4-
#include "module_elecstate/potentials/potential_new.h"
4+
#include "module_elecstate/module_pot/potential_new.h"
55
#include "module_hamilt_lcao/module_gint/gint_gamma.h"
66
#include "module_hamilt_lcao/module_gint/gint_k.h"
77
#include "operator_lcao.h"

source/module_hamilt_lcao/hamilt_lcaodft/pulay_force_stress.h

Lines changed: 1 addition & 1 deletion
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@@ -3,7 +3,7 @@
33
#include "module_elecstate/module_dm/density_matrix.h"
44
#include "module_hamilt_lcao/module_gint/gint_gamma.h"
55
#include "module_hamilt_lcao/module_gint/gint_k.h"
6-
#include "module_elecstate/potentials/potential_new.h"
6+
#include "module_elecstate/module_pot/potential_new.h"
77
#include "module_cell/unitcell.h"
88
#include "module_hamilt_lcao/hamilt_lcaodft/stress_tools.h"
99
#ifndef TGINT_H

source/module_hamilt_lcao/module_tddft/td_velocity.cpp

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@@ -1,6 +1,6 @@
11
#include "td_velocity.h"
22

3-
#include "module_elecstate/potentials/H_TDDFT_pw.h"
3+
#include "module_elecstate/module_pot/H_TDDFT_pw.h"
44
#include "module_parameter/parameter.h"
55

66
bool TD_Velocity::tddft_velocity = false;

source/module_hamilt_pw/hamilt_pwdft/forces.cpp

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@@ -10,8 +10,8 @@
1010
#include "module_base/mathzone.h"
1111
#include "module_base/timer.h"
1212
#include "module_base/tool_threading.h"
13-
#include "module_elecstate/potentials/efield.h"
14-
#include "module_elecstate/potentials/gatefield.h"
13+
#include "module_elecstate/module_pot/efield.h"
14+
#include "module_elecstate/module_pot/gatefield.h"
1515
#include "module_hamilt_general/module_ewald/H_Ewald_pw.h"
1616
#include "module_hamilt_general/module_surchem/surchem.h"
1717
#include "module_hamilt_general/module_vdw/vdw.h"

source/module_hamilt_pw/hamilt_pwdft/forces_cc.cpp

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@@ -10,8 +10,8 @@
1010
#include "module_base/timer.h"
1111
#include "module_base/tool_threading.h"
1212
#include "module_elecstate/cal_ux.h"
13-
#include "module_elecstate/potentials/efield.h"
14-
#include "module_elecstate/potentials/gatefield.h"
13+
#include "module_elecstate/module_pot/efield.h"
14+
#include "module_elecstate/module_pot/gatefield.h"
1515
#include "module_hamilt_general/module_ewald/H_Ewald_pw.h"
1616
#include "module_hamilt_general/module_surchem/surchem.h"
1717
#include "module_hamilt_general/module_vdw/vdw.h"

source/module_hamilt_pw/hamilt_pwdft/forces_scc.cpp

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@@ -8,8 +8,8 @@
88
#include "module_base/mathzone.h"
99
#include "module_base/timer.h"
1010
#include "module_base/tool_threading.h"
11-
#include "module_elecstate/potentials/efield.h"
12-
#include "module_elecstate/potentials/gatefield.h"
11+
#include "module_elecstate/module_pot/efield.h"
12+
#include "module_elecstate/module_pot/gatefield.h"
1313
#include "module_hamilt_general/module_ewald/H_Ewald_pw.h"
1414
#include "module_hamilt_general/module_surchem/surchem.h"
1515
#include "module_hamilt_general/module_vdw/vdw.h"

source/module_hamilt_pw/hamilt_pwdft/hamilt_pw.h

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@@ -3,7 +3,7 @@
33

44
#include "module_base/macros.h"
55
#include "module_cell/klist.h"
6-
#include "module_elecstate/potentials/potential_new.h"
6+
#include "module_elecstate/module_pot/potential_new.h"
77
#include "module_esolver/esolver_ks_pw.h"
88
#include "module_hamilt_general/hamilt.h"
99
#include "module_hamilt_pw/hamilt_pwdft/VNL_in_pw.h"

source/module_hamilt_pw/hamilt_pwdft/stress_func_har.cpp

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@@ -1,5 +1,5 @@
11
#include "stress_func.h"
2-
#include "module_elecstate/potentials/H_Hartree_pw.h"
2+
#include "module_elecstate/module_pot/H_Hartree_pw.h"
33
#include "module_parameter/parameter.h"
44
#include "module_base/timer.h"
55
#include "module_hamilt_pw/hamilt_pwdft/global.h"

source/module_hamilt_pw/hamilt_stodft/sto_forces.cpp

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@@ -3,8 +3,8 @@
33
#include "module_base/mathzone.h"
44
#include "module_cell/module_symmetry/symmetry.h"
55
#include "module_elecstate/elecstate.h"
6-
#include "module_elecstate/potentials/efield.h"
7-
#include "module_elecstate/potentials/gatefield.h"
6+
#include "module_elecstate/module_pot/efield.h"
7+
#include "module_elecstate/module_pot/gatefield.h"
88
#include "module_hamilt_pw/hamilt_pwdft/global.h"
99
#include "module_io/output_log.h"
1010
#include "module_parameter/parameter.h"

source/module_io/input_conv.cpp

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@@ -21,7 +21,7 @@
2121
#include "module_hamilt_lcao/module_dftu/dftu.h"
2222
#ifdef __LCAO
2323
#include "module_basis/module_ao/ORB_read.h"
24-
#include "module_elecstate/potentials/H_TDDFT_pw.h"
24+
#include "module_elecstate/module_pot/H_TDDFT_pw.h"
2525
#include "module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h"
2626
#include "module_hamilt_lcao/module_tddft/evolve_elec.h"
2727
#include "module_hamilt_lcao/module_tddft/td_velocity.h"
@@ -37,8 +37,8 @@
3737
#include "module_base/module_device/device.h"
3838
#include "module_base/timer.h"
3939
#include "module_elecstate/elecstate_lcao.h"
40-
#include "module_elecstate/potentials/efield.h"
41-
#include "module_elecstate/potentials/gatefield.h"
40+
#include "module_elecstate/module_pot/efield.h"
41+
#include "module_elecstate/module_pot/gatefield.h"
4242
#include "module_hsolver/hsolver_lcao.h"
4343
#include "module_hsolver/hsolver_pw.h"
4444
#include "module_md/md_func.h"

source/module_io/td_current_io.cpp

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@@ -8,7 +8,7 @@
88
#include "module_base/tool_threading.h"
99
#include "module_base/vector3.h"
1010
#include "module_elecstate/module_dm/cal_dm_psi.h"
11-
#include "module_elecstate/potentials/H_TDDFT_pw.h"
11+
#include "module_elecstate/module_pot/H_TDDFT_pw.h"
1212
#include "module_hamilt_lcao/hamilt_lcaodft/LCAO_domain.h"
1313
#include "module_hamilt_lcao/module_tddft/td_current.h"
1414
#include "module_hamilt_lcao/module_tddft/td_velocity.h"

source/module_io/test/for_testing_input_conv.h

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@@ -7,9 +7,9 @@
77
#include "module_elecstate/elecstate_lcao.h"
88
#include "module_elecstate/module_charge/charge_mixing.h"
99
#include "module_elecstate/occupy.h"
10-
#include "module_elecstate/potentials/H_TDDFT_pw.h"
11-
#include "module_elecstate/potentials/efield.h"
12-
#include "module_elecstate/potentials/gatefield.h"
10+
#include "module_elecstate/module_pot/H_TDDFT_pw.h"
11+
#include "module_elecstate/module_pot/efield.h"
12+
#include "module_elecstate/module_pot/gatefield.h"
1313
#include "module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.h"
1414
#include "module_hamilt_lcao/module_dftu/dftu.h"
1515
#include "module_hamilt_lcao/module_tddft/evolve_elec.h"

source/module_io/write_elecstat_pot.cpp

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@@ -1,8 +1,8 @@
11
#include "module_base/element_name.h"
22
#include "module_base/timer.h"
33
#include "module_parameter/parameter.h"
4-
#include "module_elecstate/potentials/H_Hartree_pw.h"
5-
#include "module_elecstate/potentials/efield.h"
4+
#include "module_elecstate/module_pot/H_Hartree_pw.h"
5+
#include "module_elecstate/module_pot/efield.h"
66
#include "module_hamilt_pw/hamilt_pwdft/global.h"
77
#include "module_io/cube_io.h"
88
#include "module_io/output_log.h"

source/module_io/write_vxc_lip.hpp

Lines changed: 1 addition & 1 deletion
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@@ -7,7 +7,7 @@
77
#include "module_psi/psi.h"
88
#include "module_cell/unitcell.h"
99
#include "module_cell/klist.h"
10-
#include "module_elecstate/potentials/potential_new.h"
10+
#include "module_elecstate/module_pot/potential_new.h"
1111
#include "module_io/write_HS.h"
1212
#include <type_traits>
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source/module_lr/potentials/pot_hxc_lrtd.cpp

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#include "pot_hxc_lrtd.h"
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#include "module_parameter/parameter.h"
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#include "module_elecstate/potentials/H_Hartree_pw.h"
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#include "module_elecstate/module_pot/H_Hartree_pw.h"
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#include "module_base/timer.h"
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#include "module_hamilt_general/module_xc/xc_functional.h"
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#include <set>

source/module_lr/potentials/pot_hxc_lrtd.h

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#pragma once
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#include "module_elecstate/potentials/H_Hartree_pw.h"
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#include "module_elecstate/module_pot/H_Hartree_pw.h"
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#include "xc_kernel.h"
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#include <unordered_map>
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#include <memory>

source/module_rdmft/rdmft_tools.cpp

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#include "module_base/tool_title.h"
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#include "module_base/timer.h"
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#include "module_hamilt_general/module_xc/xc_functional.h"
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#include "module_elecstate/potentials/H_Hartree_pw.h"
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#include "module_elecstate/potentials/pot_local.h"
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#include "module_elecstate/potentials/pot_xc.h"
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#include "module_elecstate/module_pot/H_Hartree_pw.h"
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#include "module_elecstate/module_pot/pot_local.h"
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#include "module_elecstate/module_pot/pot_xc.h"
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#include "module_hamilt_pw/hamilt_pwdft/structure_factor.h"
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#include <iostream>

source/module_rdmft/rdmft_tools.h

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#include "module_cell/unitcell.h"
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#include "module_hamilt_lcao/module_gint/gint_gamma.h"
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#include "module_hamilt_lcao/module_gint/gint_k.h"
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#include "module_elecstate/potentials/potential_new.h"
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#include "module_elecstate/module_pot/potential_new.h"
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#include "module_base/blas_connector.h"
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#include "module_base/scalapack_connector.h"
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#include "module_base/parallel_2d.h"

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