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Merged
mohanchen merged 18 commits into from
Jan 27, 2026
Merged

Reorganize the pw module source files #6913

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b69c085
Refactor: Encapsulate timer functionality in timer_wrapper.h
Jan 23, 2026
3829268
Refactor timer code and clean_esolver function
Jan 23, 2026
6fbf3dc
Merge branch 'develop' of github.com:mohanchen/abacus-mc into develop
Jan 24, 2026
ddafac6
Merge branch 'deepmodeling:develop' into develop
mohanchen Jan 25, 2026
202eac6
Merge branch 'deepmodeling:develop' into develop
mohanchen Jan 25, 2026
44a271b
Merge branch 'deepmodeling:develop' into develop
mohanchen Jan 25, 2026
2ac905d
Merge branch 'deepmodeling:develop' into develop
mohanchen Jan 25, 2026
1a0f1b4
Merge branch 'deepmodeling:develop' into develop
mohanchen Jan 27, 2026
47998bb
Merge branch 'deepmodeling:develop' into develop
mohanchen Jan 27, 2026
f19b85e
move exx_helper to module_pwdft
Jan 27, 2026
b7c1ebd
rename pw files
Jan 27, 2026
573dd78
Refactor: Move and rename nonlocal_pw files to module_pwdft directory
Jan 27, 2026
93f54cc
Refactor: Move and rename velocity_pw, veff_pw, and meta_pw files to …
Jan 27, 2026
98e429b
Refactor: Move and rename all operator_pw files to module_pwdft direc…
Jan 27, 2026
1158a0e
Refactor: Rename stress_func_xxx files to stress_xxx by removing _fun…
Jan 27, 2026
6dac2a7
Rename V*_in_pw files to more concise names and update references
Jan 27, 2026
e57560c
fix Makefile.Objects
Jan 27, 2026
123478a
Fix CI/CD error: Update operator_pw paths to new op_pw locations
Jan 27, 2026
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78 changes: 39 additions & 39 deletions source/Makefile.Objects
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Expand Up @@ -50,7 +50,6 @@ VPATH=./src_global:\
./source_pw/module_pwdft:\
./source_pw/module_ofdft:\
./source_pw/module_stodft:\
./source_pw/module_pwdft/operator_pw:\
./source_pw/module_pwdft/kernels:\
./source_pw/module_pwdft/module_exx_helper:\
./source_pw/module_stodft/kernels:\
Expand Down Expand Up @@ -168,8 +167,8 @@ OBJS_BASE=abfs-vector3_order.o\
ylm.o\
opt_CG.o\
opt_DCsrch.o\
cubic_spline.o\
spherical_bessel_transformer.o\
cubic_spline.o\
spherical_bessel_transformer.o\
mixing_data.o\
mixing.o\
plain_mixing.o\
Expand Down Expand Up @@ -308,20 +307,21 @@ OBJS_GINT=batch_biggrid.o\
OBJS_HAMILT=hamilt_pw.o\
hamilt_sdft_pw.o\
operator.o\
operator_pw.o\
op_exx_pw.o\
ekinetic_pw.o\
op_pw.o\
op_pw_exx.o\
op_pw_ekin.o\
ekinetic_op.o\
exx_pw_ace.o\
exx_pw_pot.o\
op_pw_exx_ace.o\
op_pw_exx_pot.o\
hpsi_norm_op.o\
veff_pw.o\
op_pw_veff.o\
veff_op.o\
nonlocal_pw.o\
op_pw_nl.o\
nonlocal_op.o\
meta_pw.o\
op_pw_meta.o\
meta_op.o\
velocity_pw.o\
op_pw_vel.o\
op_pw_proj.o\
radial_proj.o\
exx_helper.o\
vec_mul_vec_complex_op.o\
Expand Down Expand Up @@ -417,18 +417,18 @@ OBJS_ORBITAL=ORB_atomic.o\
ORB_nonlocal_lm.o\
ORB_read.o\
parallel_orbitals.o\
atomic_radials.o\
atomic_radials.o\
hydrogen_radials.o\
pswfc_radials.o\
beta_radials.o\
sphbes_radials.o\
numerical_radial.o\
radial_collection.o\
radial_set.o\
real_gaunt_table.o\
two_center_bundle.o\
two_center_integrator.o\
two_center_table.o\
beta_radials.o\
sphbes_radials.o\
numerical_radial.o\
radial_collection.o\
radial_set.o\
real_gaunt_table.o\
two_center_bundle.o\
two_center_integrator.o\
two_center_table.o\
projgen.o\

OBJS_PSI=psi.o\
Expand Down Expand Up @@ -628,8 +628,8 @@ OBJS_LCAO=evolve_elec.o\
boundary_fix.o\
upsi.o\
FORCE_STRESS.o\
FORCE_gamma.o\
FORCE_k.o\
FORCE_gamma.o\
FORCE_k.o\
stress_tools.o\
edm.o\
pulay_fs_center2.o\
Expand Down Expand Up @@ -685,9 +685,9 @@ OBJS_PARALLEL=parallel_common.o\

OBJS_SRCPW=H_Ewald_pw.o\
dnrm2.o\
VL_in_pw.o\
VNL_in_pw.o\
VNL_grad_pw.o\
vl_pw.o\
vnl_pw.o\
vnl_pw_grad.o\
chgmixing.o\
charge.o\
charge_init.o\
Expand Down Expand Up @@ -728,17 +728,17 @@ OBJS_SRCPW=H_Ewald_pw.o\
sto_func.o\
sto_forces.o\
sto_stress_pw.o\
stress_func_cc.o\
stress_func_ewa.o\
stress_func_exx.o\
stress_func_gga.o\
stress_func_mgga.o\
stress_func_har.o\
stress_func_kin.o\
stress_func_loc.o\
stress_func_nl.o\
stress_func_us.o\
stress_func_onsite.o\
stress_cc.o\
stress_ewa.o\
stress_exx.o\
stress_gga.o\
stress_mgga.o\
stress_har.o\
stress_kin.o\
stress_loc.o\
stress_nl.o\
stress_us.o\
stress_onsite.o\
stress_pw.o\
of_stress_pw.o\
of_print_info.o\
Expand All @@ -753,7 +753,7 @@ OBJS_SRCPW=H_Ewald_pw.o\
sto_dos.o\
onsite_projector.o\
onsite_proj_tools.o\
VSep_in_pw.o
vsep_pw.o

OBJS_VDW=vdw.o\
vdwd2_parameters.o\
Expand Down
4 changes: 2 additions & 2 deletions source/source_cell/test/klist_test.cpp
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Expand Up @@ -12,8 +12,8 @@
#include "source_cell/setup_nonlocal.h"
#include "source_cell/unitcell.h"
#include "source_estate/magnetism.h"
#include "source_pw/module_pwdft/VL_in_pw.h"
#include "source_pw/module_pwdft/VNL_in_pw.h"
#include "source_pw/module_pwdft/vl_pw.h"
#include "source_pw/module_pwdft/vnl_pw.h"
#include "source_pw/module_pwdft/parallel_grid.h"
#include "source_io/berryphase.h"
#include "source_io/module_parameter/parameter.h"
Expand Down
4 changes: 2 additions & 2 deletions source/source_cell/test/klist_test_para.cpp
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Expand Up @@ -19,8 +19,8 @@
#include "source_cell/setup_nonlocal.h"
#include "source_cell/unitcell.h"
#include "source_estate/magnetism.h"
#include "source_pw/module_pwdft/VL_in_pw.h"
#include "source_pw/module_pwdft/VNL_in_pw.h"
#include "source_pw/module_pwdft/vl_pw.h"
#include "source_pw/module_pwdft/vnl_pw.h"
#include "source_pw/module_pwdft/parallel_grid.h"
#include "source_io/berryphase.h"
#undef private
Expand Down
4 changes: 2 additions & 2 deletions source/source_esolver/CMakeLists.txt
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Expand Up @@ -29,8 +29,8 @@ add_library(
esolver
OBJECT
${objects}
../source_pw/module_pwdft/module_exx_helper/exx_helper.cpp
../source_pw/module_pwdft/module_exx_helper/exx_helper.h
../source_pw/module_pwdft/exx_helper.cpp
../source_pw/module_pwdft/exx_helper.h
)

if(ENABLE_COVERAGE)
Expand Down
2 changes: 1 addition & 1 deletion source/source_esolver/esolver_fp.h
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Expand Up @@ -10,7 +10,7 @@
#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
#include "source_pw/module_pwdft/VL_in_pw.h" // local pseudopotential
#include "source_pw/module_pwdft/vl_pw.h" // local pseudopotential
#include "source_pw/module_pwdft/structure_factor.h" // structure factor

#include <fstream>
Expand Down
2 changes: 1 addition & 1 deletion source/source_esolver/esolver_ks_pw.cpp
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Expand Up @@ -12,7 +12,7 @@
#include "source_lcao/module_deltaspin/spin_constrain.h"
#include "source_pw/module_pwdft/onsite_projector.h"
#include "source_lcao/module_dftu/dftu.h"
#include "source_pw/module_pwdft/VSep_in_pw.h"
#include "source_pw/module_pwdft/vsep_pw.h"
#include "source_pw/module_pwdft/hamilt_pw.h"

#include "source_pw/module_pwdft/forces.h"
Expand Down
6 changes: 3 additions & 3 deletions source/source_esolver/esolver_ks_pw.h
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Expand Up @@ -2,9 +2,9 @@
#define ESOLVER_KS_PW_H
#include "./esolver_ks.h"
#include "source_psi/setup_psi_pw.h" // mohan add 20251012
#include "source_pw/module_pwdft/VSep_in_pw.h"
#include "source_pw/module_pwdft/module_exx_helper/exx_helper.h"
#include "source_pw/module_pwdft/operator_pw/velocity_pw.h"
#include "source_pw/module_pwdft/vsep_pw.h"
#include "source_pw/module_pwdft/exx_helper.h"
#include "source_pw/module_pwdft/op_pw_vel.h"

#include <memory>
#include <source_base/macros.h>
Expand Down
2 changes: 1 addition & 1 deletion source/source_estate/module_pot/pot_sep.h
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Expand Up @@ -3,7 +3,7 @@

#include "pot_base.h"
#include "source_base/matrix.h"
#include "source_pw/module_pwdft/VSep_in_pw.h"
#include "source_pw/module_pwdft/vsep_pw.h"

namespace elecstate
{
Expand Down
4 changes: 2 additions & 2 deletions source/source_estate/module_pot/potential_new.h
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Expand Up @@ -3,8 +3,8 @@

#include "source_base/complexmatrix.h"
#include "source_hamilt/module_surchem/surchem.h"
#include "source_pw/module_pwdft/VNL_in_pw.h"
#include "source_pw/module_pwdft/VSep_in_pw.h"
#include "source_pw/module_pwdft/vnl_pw.h"
#include "source_pw/module_pwdft/vsep_pw.h"
#include "source_pw/module_pwdft/structure_factor.h"
#include "pot_base.h"

Expand Down
4 changes: 2 additions & 2 deletions source/source_estate/setup_estate_pw.h
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Expand Up @@ -6,8 +6,8 @@
#include "source_cell/klist.h"
#include "source_pw/module_pwdft/structure_factor.h"
#include "source_estate/elecstate.h"
#include "source_pw/module_pwdft/VL_in_pw.h"
#include "source_pw/module_pwdft/VSep_in_pw.h"
#include "source_pw/module_pwdft/vl_pw.h"
#include "source_pw/module_pwdft/vsep_pw.h"

namespace elecstate
{
Expand Down
2 changes: 1 addition & 1 deletion source/source_estate/test/elecstate_pw_test.cpp
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Expand Up @@ -6,7 +6,7 @@
#define protected public
#include "source_estate/elecstate_pw.h"
#include "source_hamilt/module_xc/xc_functional.h"
#include "source_pw/module_pwdft/VL_in_pw.h"
#include "source_pw/module_pwdft/vl_pw.h"
#include "source_io/module_parameter/parameter.h"
// mock functions for testing
int XC_Functional::func_type = 1;
Expand Down
14 changes: 7 additions & 7 deletions source/source_hsolver/test/CMakeLists.txt
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Expand Up @@ -14,39 +14,39 @@ if (ENABLE_MPI)
SOURCES diago_bpcg_test.cpp ../diago_bpcg.cpp ../para_linear_transform.cpp ../diago_iter_assist.cpp
../../source_basis/module_pw/test/test_tool.cpp
../../source_hamilt/operator.cpp
../../source_pw/module_pwdft/operator_pw/operator_pw.cpp
../../source_pw/module_pwdft/op_pw.cpp
)
AddTest(
TARGET MODULE_HSOLVER_cg
LIBS parameter ${math_libs} base psi device container
SOURCES diago_cg_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp
../../source_basis/module_pw/test/test_tool.cpp
../../source_hamilt/operator.cpp
../../source_pw/module_pwdft/operator_pw/operator_pw.cpp
../../source_pw/module_pwdft/op_pw.cpp
)
AddTest(
TARGET MODULE_HSOLVER_cg_float
LIBS parameter ${math_libs} base psi device container
SOURCES diago_cg_float_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp
../../source_basis/module_pw/test/test_tool.cpp
../../source_hamilt/operator.cpp
../../source_pw/module_pwdft/operator_pw/operator_pw.cpp
../../source_pw/module_pwdft/op_pw.cpp
)
AddTest(
TARGET MODULE_HSOLVER_dav
LIBS parameter ${math_libs} base psi device
SOURCES diago_david_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp
../../source_basis/module_pw/test/test_tool.cpp
../../source_hamilt/operator.cpp
../../source_pw/module_pwdft/operator_pw/operator_pw.cpp
../../source_pw/module_pwdft/op_pw.cpp
)
AddTest(
TARGET MODULE_HSOLVER_dav_float
LIBS parameter ${math_libs} base psi device
SOURCES diago_david_float_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp
../../source_basis/module_pw/test/test_tool.cpp
../../source_hamilt/operator.cpp
../../source_pw/module_pwdft/operator_pw/operator_pw.cpp
../../source_pw/module_pwdft/op_pw.cpp
)
if(ENABLE_LCAO)
AddTest(
Expand All @@ -55,15 +55,15 @@ if (ENABLE_MPI)
SOURCES diago_cg_float_test.cpp ../diago_cg.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp
../../source_basis/module_pw/test/test_tool.cpp
../../source_hamilt/operator.cpp
../../source_pw/module_pwdft/operator_pw/operator_pw.cpp
../../source_pw/module_pwdft/op_pw.cpp
)
AddTest(
TARGET MODULE_HSOLVER_dav_real
LIBS parameter ${math_libs} base psi device
SOURCES diago_david_real_test.cpp ../diago_david.cpp ../diago_iter_assist.cpp ../diag_const_nums.cpp
../../source_basis/module_pw/test/test_tool.cpp
../../source_hamilt/operator.cpp
../../source_pw/module_pwdft/operator_pw/operator_pw.cpp
../../source_pw/module_pwdft/op_pw.cpp
)
endif()

Expand Down
2 changes: 1 addition & 1 deletion source/source_hsolver/test/diago_mock.h
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Expand Up @@ -443,7 +443,7 @@ void hamilt::HamiltPW<std::complex<float>, base_device::DEVICE_CPU>::sPsi(const
}

//Mock function h_psi
#include "source_pw/module_pwdft/operator_pw/operator_pw.h"
#include "source_pw/module_pwdft/op_pw.h"
template<typename T>
class OperatorMock : public hamilt::Operator<T>
{
Expand Down
2 changes: 1 addition & 1 deletion source/source_io/test/for_testing_input_conv.h
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Expand Up @@ -14,7 +14,7 @@
#include "source_lcao/module_dftu/dftu.h"
#include "source_lcao/module_rt/evolve_elec.h"
#include "source_lcao/module_rt/td_velocity.h"
#include "source_pw/module_pwdft/VNL_in_pw.h"
#include "source_pw/module_pwdft/vnl_pw.h"
#include "source_pw/module_pwdft/structure_factor.h"
#include "source_hsolver/hsolver_lcao.h"
#include "source_io/berryphase.h"
Expand Down
4 changes: 2 additions & 2 deletions source/source_io/test/for_testing_klist.h
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Expand Up @@ -11,8 +11,8 @@
#include "source_cell/setup_nonlocal.h"
#include "source_cell/unitcell.h"
#include "source_estate/magnetism.h"
#include "source_pw/module_pwdft/VL_in_pw.h"
#include "source_pw/module_pwdft/VNL_in_pw.h"
#include "source_pw/module_pwdft/vl_pw.h"
#include "source_pw/module_pwdft/vnl_pw.h"
#include "source_pw/module_pwdft/parallel_grid.h"
#include "source_io/berryphase.h"

Expand Down
2 changes: 1 addition & 1 deletion source/source_io/write_vxc_lip.hpp
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Expand Up @@ -3,7 +3,7 @@
#include "source_io/module_parameter/parameter.h"
#include "source_base/parallel_reduce.h"
#include "source_base/module_container/base/third_party/blas.h"
#include "source_pw/module_pwdft/operator_pw/veff_pw.h"
#include "source_pw/module_pwdft/op_pw_veff.h"
#include "source_psi/psi.h"
#include "source_cell/unitcell.h"
#include "source_cell/klist.h"
Expand Down
2 changes: 1 addition & 1 deletion source/source_lcao/LCAO_set.h
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Expand Up @@ -9,7 +9,7 @@
#include "source_pw/module_pwdft/structure_factor.h"
#include "source_basis/module_pw/pw_basis.h"
#include "source_hamilt/module_surchem/surchem.h"
#include "source_pw/module_pwdft/VL_in_pw.h"
#include "source_pw/module_pwdft/vl_pw.h"
#include "source_lcao/module_deepks/LCAO_deepks.h"
#include "source_lcao/module_dftu/dftu.h"
#include "source_lcao/setup_exx.h"
Expand Down
2 changes: 1 addition & 1 deletion source/source_psi/psi_initializer.h
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Expand Up @@ -2,7 +2,7 @@
#define PSI_INITIALIZER_H
// data structure support
#include "source_basis/module_pw/pw_basis_k.h" // for kpoint related data structure
#include "source_pw/module_pwdft/VNL_in_pw.h"
#include "source_pw/module_pwdft/vnl_pw.h"
#include "source_pw/module_pwdft/structure_factor.h"
#include "source_psi/psi.h" // for psi data structure
// smart pointer for auto-memory management
Expand Down
2 changes: 1 addition & 1 deletion source/source_psi/psi_initializer_atomic_random.h
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@@ -1,7 +1,7 @@
#ifndef PSI_INITIALIZER_ATOMIC_RANDOM_H
#define PSI_INITIALIZER_ATOMIC_RANDOM_H
#include "source_cell/parallel_kpoints.h"
#include "source_pw/module_pwdft/VNL_in_pw.h"
#include "source_pw/module_pwdft/vnl_pw.h"
#include "psi_initializer_atomic.h"

/*
Expand Down
2 changes: 1 addition & 1 deletion source/source_psi/psi_initializer_nao_random.h
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@@ -1,7 +1,7 @@
#ifndef PSI_INITIALIZER_NAO_RANDOM_H
#define PSI_INITIALIZER_NAO_RANDOM_H
#include "source_cell/parallel_kpoints.h"
#include "source_pw/module_pwdft/VNL_in_pw.h"
#include "source_pw/module_pwdft/vnl_pw.h"
#include "psi_initializer_nao.h"

/*
Expand Down
2 changes: 1 addition & 1 deletion source/source_psi/psi_initializer_random.h
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@@ -1,7 +1,7 @@
#ifndef PSI_INITIALIZER_RANDOM_H
#define PSI_INITIALIZER_RANDOM_H

#include "source_pw/module_pwdft/VNL_in_pw.h"
#include "source_pw/module_pwdft/vnl_pw.h"
#include "psi_initializer.h"

/*
Expand Down
2 changes: 1 addition & 1 deletion source/source_psi/setup_psi_pw.h
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Expand Up @@ -6,7 +6,7 @@
#include "source_cell/klist.h"
#include "source_pw/module_pwdft/structure_factor.h"
#include "source_basis/module_pw/pw_basis_k.h"
#include "source_pw/module_pwdft/VNL_in_pw.h"
#include "source_pw/module_pwdft/vnl_pw.h"
#include "source_io/module_parameter/input_parameter.h"
#include "source_base/module_device/device.h"
#include "source_hamilt/hamilt.h"
Expand Down
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