File List

Here is a list of all files with brief descriptions:

[detail level 1234567]

▼ source
► source_base
► kernels
► dsp
dsp_connector.cpp
dsp_connector.h
► test
math_kernel_test.cpp
math_ylm_op_test.cpp
math_kernel_op.cpp
math_kernel_op.h
math_kernel_op_vec.cpp
math_ylm_op.cpp
math_ylm_op.h
► libm
► test
libm_test.cpp
branred.cpp
cexp.cpp
exp.cpp
libm.h
sincos.cpp
► module_container
► ATen
► core
tensor.cpp
tensor.h
tensor_accessor.h
tensor_buffer.cpp
tensor_buffer.h
tensor_map.cpp
tensor_map.h
tensor_shape.cpp
tensor_shape.h
tensor_types.cpp
tensor_types.h	This file contains the definition of the DataType enum class
tensor_utils.h
► kernels
► test
blas_test.cpp
lapack_test.cpp
linalg_test.cpp
memory_test.cpp
blas.cpp
blas.h
lapack.cpp
lapack.h
linalg.cpp
linalg.h
memory.h
memory_impl.cpp
► ops
► test
einsum_op_test.cpp
linalg_op_test.cpp
einsum_op.cpp
einsum_op.h
linalg_op.cpp
linalg_op.h
tensor.h
► base
► core
allocator.h
bfc_allocator.h
cpu_allocator.cpp
cpu_allocator.h
gpu_allocator.cpp
gpu_allocator.h
refcount.cpp
refcount.h
► macros
cuda.h
macros.h
rocm.h
► third_party
blas.h
cublas.h
cusolver.h
hipblas.h
hipsolver.h
lapack.h	This is a direct wrapper of some LAPACK routines. Column-Major version. Direct wrapping of standard LAPACK routines. (Column-Major, fortran style)
► utils
array_ref.h
gtest.h
logging.h
► test
allocator_test.cpp
tensor_accessor_test.cpp
tensor_buffer_test.cpp
tensor_map_test.cpp
tensor_shape_test.cpp
tensor_test.cpp
tensor_utils_test.cpp
► module_device
► test
device_test.cpp
memory_test.cpp
cuda_compat.cpp
cuda_compat.h	Compatibility layer for CUDA and NVTX headers across different CUDA Toolkit versions
device.cpp
device.h
device_check.h
device_helpers.cpp
device_helpers.h	Type trait templates for device and precision detection
gpu_runtime.h	Unified CUDA/ROCm API macros for portable GPU code
kernel_compat.h	Device-side kernel compatibility polyfills for older GPU architectures
memory_op.cpp
memory_op.h
output_device.cpp
types.h
► module_external
blacs_connector.h
blas_connector.h
blas_connector_base.cpp
blas_connector_matrix.cpp
blas_connector_vector.cpp
lapack_connector.h	This is a wrapper of some LAPACK routines. Row-Major version
scalapack_connector.h
► module_fft
fft_base.h
fft_bundle.cpp
fft_bundle.h
fft_cpu.cpp
fft_cpu.h
fft_cpu_float.cpp
fft_cuda.cpp
fft_cuda.h
fft_dsp.cpp
fft_dsp.h
fft_dsp_float.cpp
fft_rocm.cpp
fft_rocm.h
► module_grid
► test
test_batch.cpp
test_delley.cpp
test_partition.cpp
test_radial.cpp
batch.cpp
batch.h
delley.cpp
delley.h
partition.cpp
partition.h
radial.cpp
radial.h
► module_mixing
► test
mixing_test.cpp
broyden_mixing.cpp
broyden_mixing.h
mixing.cpp
mixing.h
mixing_data.cpp
mixing_data.h
plain_mixing.cpp
plain_mixing.h
pulay_mixing.cpp
pulay_mixing.h
► test
► data
gen_ref.py
assoc_laguerre_test.cpp
atom_in_test.cpp
blas_connector_test.cpp
clebsch_gordan_coeff_test.cpp
complexarray_test.cpp
complexmatrix_test.cpp
container_operator_test.cpp
cubic_spline_test.cpp
element_basis_index_test.cpp
formatter_test.cpp
global_file_test.cpp
global_function_test.cpp
gram_schmidt_orth_test.cpp
intarray_test.cpp
inverse_matrix_test.cpp
lapack_connector_test.cpp
math_bspline_test.cpp
math_chebyshev_test.cpp
math_integral_test.cpp
math_polyint_test.cpp
math_sphbes_test.cpp
math_ylmreal_test.cpp
mathzone_add1_test.cpp
mathzone_test.cpp
matrix3_test.cpp
matrix_test.cpp
memory_test.cpp
mymath_test.cpp
ndarray_test.cpp
opt_CG_test.cpp
opt_test_tools.cpp
opt_test_tools.h
opt_TN_test.cpp
perf_sphbes_test.cpp
realarray_test.cpp
sph_bessel_recursive_test.cpp
spherical_bessel_transformer_test.cpp
test_lebedev_laikov.cpp
timer_test.cpp
tool_check_test.cpp
tool_quit_no_exit.cpp
tool_quit_test.cpp
tool_threading_test.cpp
tool_title_test.cpp
vector3_test.cpp
ylm_test.cpp
► test_parallel
blacs_connector_test.cpp
math_chebyshev_mpi_test.cpp
parallel_2d_test.cpp
parallel_common_test.cpp
parallel_global_test.cpp
parallel_reduce_test.cpp
test_para_gemm.cpp
assoc_laguerre.cpp
assoc_laguerre.h
atom_in.h
clebsch_gordan_coeff.cpp
clebsch_gordan_coeff.h
complexarray.cpp
complexarray.h
complexmatrix.cpp
complexmatrix.h
constants.h
container_operator.h
cubic_spline.cpp
cubic_spline.h
element_basis_index.cpp
element_basis_index.h
element_covalent_radius.h
element_elec_config.h
element_name.h
export.cpp
export.h
formatter.h	New formatter library for formatting data
gather_math_lib_info.cpp
global_file.cpp
global_file.h
global_function-func_each_2.h
global_function.cpp
global_function.h
global_function_ddotreal.cpp
global_variable.cpp
global_variable.h
gram_schmidt_orth-inl.h
gram_schmidt_orth.h
intarray.cpp
intarray.h
inverse_matrix.cpp
inverse_matrix.h
macros.h
main.cpp
math_bspline.cpp
math_bspline.h
math_chebyshev.cpp
math_chebyshev.h
math_erf_complex.cpp
math_erf_complex.h
math_integral.cpp
math_integral.h
math_lebedev_laikov.cpp
math_lebedev_laikov.h
math_polyint.cpp
math_polyint.h
math_sphbes.cpp
math_sphbes.h
math_ylmreal.cpp
math_ylmreal.h
mathzone.h
mathzone_add1.cpp
mathzone_add1.h
matrix-inl.h
matrix.cpp
matrix.h
matrix3.cpp
matrix3.h
matrix_wrapper.h
matrix_wrapper_tianhe2.h
mcd.c
mcd.h
memory_recorder.cpp
memory_recorder.h
mymath.cpp
mymath.h
name_angular.h
ndarray.h
opt_CG.cpp
opt_CG.h
opt_DCsrch.cpp
opt_DCsrch.h
opt_TN.hpp
para_gemm.cpp
para_gemm.h
parallel_2d.cpp
parallel_2d.h
parallel_comm.cpp
parallel_comm.h
parallel_common.cpp
parallel_common.h
parallel_device.cpp
parallel_device.h
parallel_global.cpp
parallel_global.h
parallel_reduce.cpp
parallel_reduce.h
projgen.cpp
projgen.h
random.h
realarray.cpp
realarray.h
sph_bessel_recursive-d1.cpp
sph_bessel_recursive-d2.cpp
sph_bessel_recursive.h
spherical_bessel_transformer.cpp
spherical_bessel_transformer.h
timer.cpp
timer.h
timer_wrapper.h
tool_check.cpp
tool_check.h
tool_quit.cpp
tool_quit.h
tool_threading.h
tool_title.cpp
tool_title.h
truncated_func.h
vector3.h
ylm.cpp
ylm.h
ylmcoef.h
► source_basis
► module_ao
► 1_Documents
► sphinx
► source
conf.py
► test
1_snap_equal_test.cpp
ORB_atomic_lm_test.cpp
ORB_nonlocal_lm_test.cpp
ORB_nonlocal_test.cpp
ORB_read_test.cpp
ORB_unittest.cpp
ORB_unittest.h
parallel_orbitals_test.cpp
element_basis_index-ORB.cpp
element_basis_index-ORB.h
ORB_atomic.cpp
ORB_atomic.h
ORB_atomic_lm.cpp
ORB_atomic_lm.h
ORB_gaunt_table.cpp
ORB_gaunt_table.h
ORB_nonlocal.cpp
ORB_nonlocal.h
ORB_nonlocal_lm.cpp
ORB_nonlocal_lm.h
ORB_read.cpp
ORB_read.h
parallel_orbitals.cpp
parallel_orbitals.h
► module_nao
► test
atomic_radials_test.cpp
beta_radials_test.cpp
hydrogen_radials_test.cpp
numerical_radial_test.cpp
projgen_test.cpp
pswfc_radials_test.cpp
radial_collection_test.cpp
real_gaunt_table_test.cpp
sphbes_radials_test.cpp
two_center_bundle_test.cpp
two_center_integrator_test.cpp
two_center_table_test.cpp
atomic_radials.cpp
atomic_radials.h
beta_radials.cpp
beta_radials.h
hydrogen_radials.cpp
hydrogen_radials.h
numerical_radial.cpp
numerical_radial.h
pswfc_radials.cpp
pswfc_radials.h
radial_collection.cpp
radial_collection.h
radial_set.cpp
radial_set.h
real_gaunt_table.cpp
real_gaunt_table.h
sphbes_radials.cpp
sphbes_radials.h
two_center_bundle.cpp
two_center_bundle.h
two_center_integrator.cpp
two_center_integrator.h
two_center_table.cpp
two_center_table.h
► module_pw
► kernels
► test
pw_op_test.cpp
pw_op.cpp
pw_op.h
► test
depend_mock.cpp
depend_mock.h
generate.cpp
pw_test.cpp
pw_test.h
test-big.cpp
test-other.cpp
test1-1-1.cpp
test1-1-2.cpp
test1-2-2.cpp
test1-2.cpp
test1-3.cpp
test1-4.cpp
test1-5.cpp
test2-1-1.cpp
test2-1-2.cpp
test2-2.cpp
test2-3.cpp
test3-1.cpp
test3-2.cpp
test3-3-2.cpp
test3-3.cpp
test4-1.cpp
test4-2.cpp
test4-3.cpp
test4-4.cpp
test4-5.cpp
test5-1-1.cpp
test5-1-2.cpp
test5-2-1.cpp
test5-2-2.cpp
test5-3-1.cpp
test5-4-1.cpp
test5-4-2.cpp
test6-1-1.cpp
test6-1-2.cpp
test6-2-1.cpp
test6-2-2.cpp
test6-3-1.cpp
test6-4-1.cpp
test6-4-2.cpp
test7-1.cpp
test7-2-1.cpp
test7-3-1.cpp
test7-3-2.cpp
test8-1.cpp
test8-2-1.cpp
test8-3-1.cpp
test8-3-2.cpp
test_sup.cpp
test_tool.cpp
test_tool.h
time.cpp
► test_gpu
pw_basis_C2C.cpp
pw_basis_C2R.cpp
pw_basis_k_C2C.cpp
pw_test.cpp
pw_test.h
► test_serial
pw_basis_k_test.cpp
pw_basis_test.cpp
pw_basis.cpp
pw_basis.h
pw_basis_big.h
pw_basis_k.cpp
pw_basis_k.h
pw_basis_k_big.h
pw_basis_sup.cpp
pw_basis_sup.h
pw_distributeg.cpp
pw_distributeg_method1.cpp
pw_distributeg_method2.cpp
pw_distributer.cpp
pw_gatherscatter.h
pw_init.cpp
pw_transform.cpp
pw_transform_gpu.cpp
pw_transform_k.cpp
pw_transform_k_dsp.cpp
► source_cell
► module_neighbor
► test
prepare_unitcell.h
sltk_atom_arrange_test.cpp
sltk_atom_test.cpp
sltk_grid_test.cpp
sltk_atom.cpp
sltk_atom.h
sltk_atom_arrange.cpp
sltk_atom_arrange.h
sltk_grid.cpp
sltk_grid.h
sltk_grid_driver.cpp
sltk_grid_driver.h
sltk_util.h
► module_neighlist
► test
bin_manager_test.cpp
neighbor_list_test.cpp
neighbor_search_test.cpp
bin_manager.cpp
bin_manager.h
neighbor_atom.h
neighbor_list.h
neighbor_search.cpp
neighbor_search.h
unitcell_interface.h
unitcell_plus.h
► module_symmetry
► test
symmetry_test.cpp
symmetry_test.h
symmetry_test_analysis.cpp
symmetry_test_cases.h
symmetry_test_symtrz.cpp
run_symmetry.cpp
symm_analysis.cpp
symm_check.cpp
symm_getgroup.cpp
symm_hermite.cpp
symm_lattice.cpp
symm_magnetic.cpp
symm_other.cpp
symm_other.h
symm_pricell.cpp
symm_rho.cpp
symmetry.cpp
symmetry.h
symmetry_basic.cpp
symmetry_basic.h
► test
► support
mock_unitcell.cpp
atom_pseudo_test.cpp
atom_spec_test.cpp
cell_index_test.cpp
klist_test.cpp
klist_test_para.cpp
parallel_kpoints_test.cpp
prepare_unitcell.h
pseudo_nc_test.cpp
read_atoms_helper_test.cpp
read_pp_test.cpp
read_sep_test.cpp
sepcell_test.cpp
unitcell_test.cpp
unitcell_test_para.cpp
unitcell_test_readpp.cpp
unitcell_test_setupcell.cpp
► test_pw
unitcell_test_pw.cpp
atom_pseudo.cpp
atom_pseudo.h
atom_spec.cpp
atom_spec.h
bcast_cell.cpp
bcast_cell.h
cal_atoms_info.h
cell_index.cpp
cell_index.h
check_atomic_stru.cpp
check_atomic_stru.h
k_vector_utils.cpp
k_vector_utils.h
klist.cpp
klist.h
parallel_kpoints.cpp
parallel_kpoints.h
print_cell.cpp
print_cell.h
pseudo.cpp
pseudo.h
read_atom_species.cpp
read_atoms.cpp
read_atoms_helper.cpp
read_atoms_helper.h
read_pp.cpp
read_pp.h
read_pp_blps.cpp
read_pp_complete.cpp
read_pp_upf100.cpp
read_pp_upf201.cpp
read_pp_vwr.cpp
read_stru.cpp
read_stru.h
sep.cpp
sep.h
sep_cell.cpp
sep_cell.h
setup_nonlocal.cpp
setup_nonlocal.h
unitcell.cpp
unitcell.h
unitcell_data.h
update_cell.cpp
update_cell.h
► source_esolver
► test
esolver_dp_test.cpp
for_test.h
esolver.cpp
esolver.h
esolver_dm2rho.cpp
esolver_dm2rho.h
esolver_double_xc.cpp
esolver_double_xc.h
esolver_dp.cpp	Implementation of ESolver_DP class for DeePMD method
esolver_dp.h
esolver_fp.cpp
esolver_fp.h
esolver_gets.cpp
esolver_gets.h
esolver_ks.cpp
esolver_ks.h
esolver_ks_lcao.cpp
esolver_ks_lcao.h
esolver_ks_lcao_tddft.cpp
esolver_ks_lcao_tddft.h
esolver_ks_lcaopw.cpp
esolver_ks_lcaopw.h
esolver_ks_pw.cpp
esolver_ks_pw.h
esolver_lj.cpp
esolver_lj.h
esolver_nep.cpp	Implementation of ESolver_NEP class for neuroevolution potential (NEP)
esolver_nep.h
esolver_of.cpp
esolver_of.h
esolver_of_interface.cpp
esolver_of_tddft.cpp
esolver_of_tddft.h
esolver_of_tool.cpp
esolver_sdft_pw.cpp
esolver_sdft_pw.h
lcao_others.cpp
pw_others.cpp
► source_estate
► kernels
► test
elecstate_op_test.cpp
elecstate_op.cpp
elecstate_op.h
► module_charge
charge.cpp
charge.h
charge_extra.cpp
charge_extra.h
charge_init.cpp
charge_mixing.cpp
charge_mixing.h
charge_mixing_dmr.cpp
charge_mixing_preconditioner.cpp
charge_mixing_residual.cpp
charge_mixing_rho.cpp
charge_mixing_uspp.cpp
charge_mpi.cpp
chgmixing.cpp
chgmixing.h
gint_precision_controller.cpp
gint_precision_controller.h
symmetry_rho.cpp
symmetry_rho.h
symmetry_rhog.cpp
► module_dm
► test
prepare_unitcell.h
test_cal_dm_R.cpp
test_cal_dmk_psi.cpp
test_dm_constructor.cpp
test_dm_io.cpp
test_dm_R_init.cpp
tmp_mocks.cpp
cal_dm_psi.cpp
cal_dm_psi.h
cal_edm_tddft.cpp
cal_edm_tddft.h
density_matrix.cpp
density_matrix.h
density_matrix_io.cpp
init_dm.cpp
init_dm.h
► module_pot
efield.cpp
efield.h
gatefield.cpp
gatefield.h
H_Hartree_pw.cpp
H_Hartree_pw.h
H_TDDFT_pw.cpp
H_TDDFT_pw.h
pot_base.h
pot_cosikr.cpp
pot_cosikr.h
pot_local.cpp
pot_local.h
pot_ml_exx.cpp
pot_ml_exx.h
pot_ml_exx_label.cpp
pot_sep.cpp
pot_sep.h
pot_surchem.hpp
pot_xc.cpp
pot_xc.h
pot_xc_fdm.cpp
pot_xc_fdm.h
potential_new.cpp
potential_new.h
potential_types.cpp
► test
support
charge_extra_test.cpp
charge_mixing_test.cpp
charge_test.cpp
elecstate_base_test.cpp
elecstate_energy_test.cpp
elecstate_fp_energy_test.cpp
elecstate_magnetism_test.cpp
elecstate_occupy_test.cpp
elecstate_print_test.cpp
elecstate_pw_test.cpp
gint_precision_controller_test.cpp
potential_new_test.cpp
potentials_base_test.cpp
prepare_unitcell.h
► test_mpi
charge_mpi_test.cpp
cal_dm.h
cal_nelec_nband.cpp
cal_nelec_nband.h
cal_ux.cpp
cal_ux.h
cal_wfc.cpp
elecstate.cpp
elecstate.h
elecstate_energy.cpp
elecstate_energy_terms.cpp
elecstate_exx.cpp
elecstate_lcao.cpp
elecstate_lcao.h
elecstate_print.cpp
elecstate_print.h
elecstate_pw.cpp
elecstate_pw.h
elecstate_pw_cal_tau.cpp
elecstate_pw_sdft.cpp
elecstate_pw_sdft.h
elecstate_tools.cpp
elecstate_tools.h
fp_energy.cpp
fp_energy.h	This file contains all energies about first-principle calculations
magnetism.cpp
magnetism.h
math_tools.h
occupy.cpp
occupy.h
read_orb.cpp
read_orb.h
read_pseudo.cpp
read_pseudo.h
setup_estate_pw.cpp
setup_estate_pw.h
update_pot.cpp
update_pot.h
► source_hamilt
► module_ewald
dnrm2.cpp
dnrm2.h
H_Ewald_pw.cpp
H_Ewald_pw.h
► module_surchem
► test
cal_epsilon_test.cpp
cal_pseudo_test.cpp
cal_totn_test.cpp
cal_vcav_test.cpp
cal_vel_test.cpp
setcell.h
cal_epsilon.cpp
cal_pseudo.cpp
cal_totn.cpp
cal_vcav.cpp
cal_vel.cpp
H_correction_pw.cpp
minimize_cg.cpp
sol_force.cpp
surchem.cpp
surchem.h
► module_vdw
► test
vdw_test.cpp
vdw.cpp
vdw.h
vdw_parameters.h
vdwd2.cpp
vdwd2.h
vdwd2_parameters.cpp
vdwd2_parameters.h
vdwd3.cpp
vdwd3.h
vdwd3_autoset_xcname.cpp
vdwd3_autoset_xcparam.cpp
vdwd3_parameters.cpp
vdwd3_parameters.h
vdwd3_parameters_tab.cpp
► module_xc
► kernels
► test
xc_functional_op_test.cpp
xc_functional_op.cpp
xc_functional_op.h
► test
test_xc.cpp
test_xc1.cpp
test_xc2.cpp
test_xc3.cpp
test_xc4.cpp
test_xc5.cpp
xc3_mock.h
xctest.h
exx_info.cpp
exx_info.h
xc_funcs.h
xc_funct_corr_gga.cpp
xc_funct_corr_lda.cpp
xc_funct_exch_gga.cpp
xc_funct_exch_lda.cpp
xc_funct_hcth.cpp
xc_functional.cpp
xc_functional.h
xc_functional_gradcorr.cpp
xc_functional_libxc.cpp
xc_functional_libxc.h
xc_functional_libxc_tools.cpp
xc_functional_libxc_vxc.cpp
xc_functional_libxc_wrapper_gcxc.cpp
xc_functional_libxc_wrapper_tauxc.cpp
xc_functional_libxc_wrapper_xc.cpp
xc_functional_vxc.cpp
xc_functional_wrapper_gcxc.cpp
xc_functional_wrapper_xc.cpp
► test
dnrm2_test.cpp
rgen_test.cpp
hamilt.h
hamilt_base.h
matrixblock.h
operator.cpp
operator.h
► source_hsolver
► kernels
► test
math_hegvd_test.cpp
perf_math_kernel.cpp
bpcg_kernel_op.cpp
bpcg_kernel_op.h
hegvd_op.cpp
hegvd_op.h
► module_genelpa
Cblacs.h
elpa_generic.hpp
elpa_new.cpp
elpa_new.h
elpa_new_complex.cpp
elpa_new_real.cpp
elpa_solver.h
pblas.h
scalapack.h
utils.cpp
utils.h
► module_pexsi
dist_bcd_matrix.cpp
dist_bcd_matrix.h
dist_ccs_matrix.cpp
dist_ccs_matrix.h
dist_matrix_transformer.cpp
dist_matrix_transformer.h
pexsi_solver.cpp
pexsi_solver.h
simple_pexsi.cpp
simple_pexsi.h
► test
diago_bpcg_test.cpp
diago_cg_float_test.cpp
diago_cg_real_test.cpp
diago_cg_test.cpp
diago_david_float_test.cpp
diago_david_real_test.cpp
diago_david_test.cpp
diago_elpa_utils.h
diago_lapack_test.cpp
diago_lcao_cusolver_test.cpp
diago_lcao_test.cpp
diago_mock.h
diago_pexsi_test.cpp
hsolver_pw_sup.h
hsolver_supplementary_mock.h
parallel_k2d_test.cpp
test_diago_assist.cpp
test_diago_hs_para.cpp
test_hsolver.cpp
test_hsolver_pw.cpp
test_hsolver_sdft.cpp
test_para_linear_trans.cpp
diag_comm_info.h
diag_const_nums.cpp
diag_const_nums.h
diag_hs_para.cpp
diag_hs_para.h
diago_bpcg.cpp
diago_bpcg.h
diago_cg.cpp
diago_cg.h
diago_cusolver.cpp
diago_cusolver.h
diago_cusolvermp.cpp
diago_cusolvermp.h
diago_dav_subspace.cpp
diago_dav_subspace.h
diago_david.cpp
diago_david.h
diago_elpa.cpp
diago_elpa.h
diago_elpa_native.cpp
diago_elpa_native.h
diago_iter_assist.cpp
diago_iter_assist.h
diago_lapack.cpp
diago_lapack.h
diago_params.cpp
diago_params.h
diago_pexsi.cpp
diago_pexsi.h
diago_pxxxgvx.cpp	This file contains functions for performing parallel diagonalization using Scalapack
diago_pxxxgvx.h
diago_scalapack.cpp
diago_scalapack.h
hsolver.cpp
hsolver.h
hsolver_lcao.cpp
hsolver_lcao.h
hsolver_lcaopw.cpp
hsolver_lcaopw.h
hsolver_pw.cpp
hsolver_pw.h
hsolver_pw_sdft.cpp
hsolver_pw_sdft.h
my_elpa.h
para_linear_transform.cpp
para_linear_transform.h
parallel_k2d.cpp
parallel_k2d.h
► source_io
► module_bessel
bessel_basis.cpp
bessel_basis.h
numerical_basis.cpp
numerical_basis.h
numerical_basis_jyjy.cpp
numerical_basis_jyjy.h
numerical_descriptor.cpp
numerical_descriptor.h
► module_chgpot
get_pchg_lcao.cpp
get_pchg_lcao.h
get_pchg_pw.h
rhog_io.cpp
rhog_io.h
write_elecstat_pot.cpp
write_elecstat_pot.h
write_init.cpp
write_init.h
write_libxc_r.cpp
write_libxc_r.h
► module_ctrl
ctrl_iter_lcao.cpp
ctrl_iter_lcao.h
ctrl_output_fp.cpp
ctrl_output_fp.h
ctrl_output_pw.cpp
ctrl_output_pw.h
ctrl_output_td.cpp
ctrl_output_td.h
ctrl_runner_lcao.cpp
ctrl_runner_lcao.h
ctrl_scf_lcao.cpp
ctrl_scf_lcao.h
► module_current
td_current_io.cpp
td_current_io.h
td_current_io_comm.cpp
► module_dipole
dipole_io.h
write_dipole.cpp
► module_dm
► test
write_dmk_test.cpp
write_dmk.cpp
write_dmk.h
write_dmr.cpp
write_dmr.h
► module_dos
cal_dos.cpp
cal_dos.h
cal_ldos.cpp
cal_ldos.h
cal_pdos_gamma.cpp
cal_pdos_gamma.h
cal_pdos_multik.cpp
cal_pdos_multik.h
write_dos_lcao.cpp
write_dos_lcao.h
write_dos_pw.cpp
write_dos_pw.h
► module_elf
write_elf.cpp
write_elf.h
► module_energy
nscf_fermi_surf.cpp
nscf_fermi_surf.h
write_bands.cpp
write_bands.h
write_eband_terms.hpp
write_eig_occ.cpp
write_eig_occ.h
write_proj_band_lcao.cpp
write_proj_band_lcao.h
► module_hs
cal_pLpR.cpp
cal_pLpR.h
cal_r_overlap_R.cpp
cal_r_overlap_R.h
output_mat_sparse.cpp
output_mat_sparse.h
single_R_io.cpp
single_R_io.h
write_HS.h
write_HS.hpp
write_HS_R.cpp
write_HS_R.h
write_HS_sparse.cpp
write_HS_sparse.h
write_vxc.hpp
write_vxc_lip.hpp
write_vxc_r.hpp
► module_json
► test
para_json_test.cpp
abacusjson.cpp
abacusjson.h
general_info.cpp
general_info.h
init_info.cpp
init_info.h
json_node.h
output_info.cpp
output_info.h
para_json.cpp
para_json.h
readin_info.cpp
readin_info.h
► module_ml
cal_mlkedf_descriptors.cpp
cal_mlkedf_descriptors.h
io_npz.cpp
io_npz.h
write_mlkedf_descriptors.cpp
write_mlkedf_descriptors.h
► module_mulliken
output_dmk.cpp
output_dmk.h
output_mulliken.cpp
output_mulliken.h
output_sk.cpp
output_sk.h
► module_output
binstream.cpp
binstream.h
cal_test.cpp
cal_test.h
cif_io.cpp
cif_io.h
csr_reader.cpp
csr_reader.h
cube_io.h
file_reader.cpp
file_reader.h
filename.cpp
filename.h
orb_io.cpp
orb_io.h
output.cpp
output.h
output_log.cpp
output_log.h
print_info.cpp
print_info.h
read_cube.cpp
read_exit_file.cpp
read_exit_file.h
sparse_matrix.cpp
sparse_matrix.h
ucell_io.cpp
ucell_io.h
write_cube.cpp
write_orb_info.cpp
write_orb_info.h
write_pao.cpp
write_pao.h
► module_parameter
input_conv.cpp
input_conv.h
input_item.h
input_parameter.h
md_parameter.h
parameter.cpp
parameter.h
read_input.cpp
read_input.h
read_input_item_deepks.cpp
read_input_item_elec_stru.cpp
read_input_item_exx_dftu.cpp
read_input_item_md.cpp
read_input_item_model.cpp
read_input_item_ofdft.cpp
read_input_item_other.cpp
read_input_item_output.cpp
read_input_item_postprocess.cpp
read_input_item_relax.cpp
read_input_item_sdft.cpp
read_input_item_system.cpp
read_input_item_tddft.cpp
read_input_tool.h
read_set_globalv.cpp
system_parameter.h
► module_qo
to_qo.h
to_qo_kernel.cpp
to_qo_mpi.cpp
to_qo_structures.cpp
► module_restart
restart.cpp
restart.h
restart_exx_csr.h
restart_exx_csr.hpp
► module_unk
berryphase.cpp
berryphase.h
unk_overlap_lcao.cpp
unk_overlap_lcao.h
unk_overlap_pw.cpp
unk_overlap_pw.h
► module_wannier
fR_overlap.cpp
fR_overlap.h
to_wannier90.cpp
to_wannier90.h
to_wannier90_lcao.cpp
to_wannier90_lcao.h
to_wannier90_lcao_in_pw.cpp
to_wannier90_lcao_in_pw.h
to_wannier90_pw.cpp
to_wannier90_pw.h
► module_wf
get_wf_lcao.cpp
get_wf_lcao.h
get_wf_pw.h
read_wf2rho_pw.cpp
read_wf2rho_pw.h
read_wfc_nao.cpp
read_wfc_nao.h
read_wfc_pw.cpp
read_wfc_pw.h
write_wfc_nao.cpp
write_wfc_nao.h
write_wfc_pw.cpp
write_wfc_pw.h
► test
support
bessel_basis_test.cpp
binstream_test.cpp
cal_dos_test.cpp
cal_pLpR_test.cpp
cif_io_test.cpp
csr_reader_test.cpp
dos_test.h
file_reader_test.cpp
for_testing_input_conv.h
for_testing_klist.h
input_help_test.cpp
numerical_basis_test.cpp
orb_io_test.cpp
output_mulliken_mock.cpp
output_mulliken_test.cpp
output_test.cpp
outputlog_test.cpp
parse_args_test.cpp
prepare_unitcell.h
print_info_test.cpp
read_exit_file_test.cpp
read_input_ptest.cpp
read_rhog_test.cpp
read_wf2rho_pw_test.cpp
read_wfc_lcao_test.cpp
read_wfc_nao_test.cpp
read_wfc_pw_test.cpp
single_R_io_test.cpp
sparse_matrix_test.cpp
tmp_mocks.cpp
to_qo_test.cpp
write_dos_pw_test.cpp
write_eig_occ_test.cpp
write_elf_logic_test.cpp
write_orb_info_test.cpp
write_wfc_nao_test.cpp
► test_serial
io_system_variable_test.cpp
prepare_unitcell.h
read_input_item_test.cpp
read_input_test.cpp
read_input_tool_test.cpp
rho_io_test.cpp
write_bands_test.cpp
input_help.cpp
input_help.h
parse_args.cpp
parse_args.h
► source_lcao
► module_deepks
► test
klist.h
klist_1.cpp
LCAO_deepks_test.cpp
LCAO_deepks_test.h
LCAO_deepks_test_prep.cpp
main_deepks.cpp
mock_tdinfo.cpp
parallel_orbitals.h
deepks_basic.cpp
deepks_basic.h
deepks_check.cpp
deepks_check.h
deepks_descriptor.cpp
deepks_descriptor.h
deepks_force.cpp
deepks_force.h
deepks_fpre.cpp
deepks_fpre.h
deepks_iterate.cpp
deepks_iterate.h
deepks_orbital.cpp
deepks_orbital.h
deepks_orbpre.cpp
deepks_orbpre.h
deepks_param.h
deepks_pdm.cpp
deepks_pdm.h
deepks_phialpha.cpp
deepks_phialpha.h
deepks_spre.cpp
deepks_spre.h
deepks_vdelta.cpp
deepks_vdelta.h
deepks_vdpre.cpp
deepks_vdpre.h
deepks_vdrpre.cpp
deepks_vdrpre.h
LCAO_deepks.cpp
LCAO_deepks.h
LCAO_deepks_interface.cpp
LCAO_deepks_interface.h
LCAO_deepks_io.cpp
LCAO_deepks_io.h
► module_deltaspin
► test
basic_test.cpp
lambda_loop_helper_test.cpp
prepare_unitcell.h
spin_constrain_test.cpp
template_helpers_test.cpp
basic_funcs.cpp
basic_funcs.h
cal_mw.cpp
cal_mw_from_lambda.cpp
deltaspin_lcao.cpp
deltaspin_lcao.h
init_sc.cpp
lambda_loop.cpp
lambda_loop_helper.cpp
spin_constrain.cpp
spin_constrain.h
template_helpers.cpp
► module_dftu
dftu.cpp
dftu.h
dftu_folding.cpp
dftu_force.cpp
dftu_hamilt.cpp
dftu_io.cpp
dftu_occup.cpp
dftu_pw.cpp
dftu_tools.cpp
dftu_yukawa.cpp
► module_gint
► kernel
cuda_mem_wrapper.h
dgemm_vbatch.h
gint_gpu_vars.cpp
gint_gpu_vars.h
phi_operator_gpu.h
► test
test_gint_common.cpp
test_gint_precision.cpp
tmp_mocks.cpp
batch_biggrid.cpp
batch_biggrid.h
big_grid.cpp
big_grid.h
biggrid_info.cpp
biggrid_info.h
divide_info.cpp
divide_info.h
gint.cpp
gint.h
gint_atom.cpp
gint_atom.h
gint_common.cpp
gint_common.h
gint_dvlocal.cpp
gint_dvlocal.h
gint_env_gamma.cpp
gint_env_gamma.h
gint_env_k.cpp
gint_env_k.h
gint_fvl.cpp
gint_fvl.h
gint_fvl_gpu.cpp
gint_fvl_gpu.h
gint_fvl_meta.cpp
gint_fvl_meta.h
gint_fvl_meta_gpu.cpp
gint_fvl_meta_gpu.h
gint_helper.h
gint_info.cpp
gint_info.h
gint_interface.cpp
gint_interface.h
gint_rho.cpp
gint_rho.h
gint_rho_gpu.cpp
gint_rho_gpu.h
gint_tau.cpp
gint_tau.h
gint_tau_gpu.cpp
gint_tau_gpu.h
gint_type.h
gint_vl.cpp
gint_vl.h
gint_vl_gpu.cpp
gint_vl_gpu.h
gint_vl_metagga.cpp
gint_vl_metagga.h
gint_vl_metagga_gpu.cpp
gint_vl_metagga_gpu.h
gint_vl_metagga_nspin4.cpp
gint_vl_metagga_nspin4.h
gint_vl_metagga_nspin4_gpu.cpp
gint_vl_metagga_nspin4_gpu.h
gint_vl_nspin4.cpp
gint_vl_nspin4.h
gint_vl_nspin4_gpu.cpp
gint_vl_nspin4_gpu.h
localcell_info.cpp
localcell_info.h
meshgrid_info.h
phi_operator.cpp
phi_operator.h
phi_operator.hpp
set_ddphi.cpp
unitcell_info.cpp
unitcell_info.h
► module_hcontainer
► test
prepare_unitcell.h
test_func_folding.cpp
test_hcontainer.cpp
test_hcontainer_complex.cpp
test_hcontainer_output.cpp
test_hcontainer_readCSR.cpp
test_hcontainer_time.cpp
test_transfer.cpp
tmp_mocks.cpp
atom_pair.cpp
atom_pair.h
base_matrix.cpp
base_matrix.h
func_folding.cpp
func_transfer.cpp
hcontainer.cpp
hcontainer.h
hcontainer_funcs.h
output_hcontainer.cpp
output_hcontainer.h
read_hcontainer.cpp
read_hcontainer.h
transfer.cpp
transfer.h
► module_lr
► ao_to_mo_transformer
► test
ao_to_mo_test.cpp
ao_to_mo.h
ao_to_mo_parallel.cpp
ao_to_mo_serial.cpp
► dm_trans
► test
dm_trans_test.cpp
dm_trans.h
dm_trans_parallel.cpp
dm_trans_serial.cpp
dmr_complex.cpp
► operator_casida
operator_lr_diag.h
operator_lr_exx.cpp
operator_lr_exx.h
operator_lr_hxc.cpp
operator_lr_hxc.h
► potentials
pot_hxc_lrtd.cpp
pot_hxc_lrtd.h
xc_kernel.cpp
xc_kernel.h
► ri_benchmark
► test
ri_benchmark_test.cpp
operator_ri_hartree.h
ri_benchmark.h
ri_benchmark.hpp
► utils
► test
lr_util_algorithms_test.cpp
lr_util_physics_test.cpp
lr_util.cpp
lr_util.h
lr_util.hpp
lr_util_hcontainer.cpp
lr_util_hcontainer.h
lr_util_print.h
lr_util_xc.hpp
esolver_lrtd_lcao.cpp
esolver_lrtd_lcao.h
hamilt_casida.cpp
hamilt_casida.h
hamilt_ulr.hpp
hsolver_lrtd.hpp
lr_spectrum.cpp
lr_spectrum.h
lr_spectrum_velocity.cpp
► module_operator_lcao
► test
test_dftu.cpp
test_ekinetic.cpp
test_ekinetic_serial.cpp
test_nonlocal.cpp
test_overlap.cpp
test_overlap_cd.cpp
test_overlap_serial.cpp
test_T_NL_cd.cpp
tmp_mocks.cpp
deepks_lcao.cpp
deepks_lcao.h
dftu.hpp
dftu_force_stress.hpp
dftu_lcao.cpp
dftu_lcao.h
dspin_force_stress.hpp
dspin_lcao.cpp
dspin_lcao.h
ekinetic.cpp
ekinetic.h
ekinetic_force_stress.hpp
meta_lcao.cpp
meta_lcao.h
nonlocal.cpp
nonlocal.h
nonlocal_force_stress.hpp
op_dftu_lcao.cpp
op_dftu_lcao.h
op_exx_lcao.cpp
op_exx_lcao.h
op_exx_lcao.hpp
operator_force_stress_utils.cpp
operator_force_stress_utils.h
operator_force_stress_utils.hpp
operator_lcao.cpp
operator_lcao.h
overlap.cpp
overlap.h
overlap_force_stress.hpp
td_ekinetic_lcao.cpp
td_ekinetic_lcao.h
td_nonlocal_lcao.cpp
td_nonlocal_lcao.h
td_pot_hybrid.cpp
td_pot_hybrid.h
veff_lcao.cpp
veff_lcao.h
► module_rdmft
rdmft.cpp
rdmft.h
rdmft_pot.cpp
rdmft_tools.cpp
rdmft_tools.h
update_state_rdmft.cpp
► module_ri
► module_exx_symmetry
► test
symmetry_rotation_test.cpp
irreducible_sector.cpp
irreducible_sector.h
irreducible_sector_bvk.cpp
symmetry_rotation.cpp
symmetry_rotation.h
symmetry_rotation_output.cpp
symmetry_rotation_R.hpp
symmetry_rotation_R_hcontainer.hpp
► test
support
abfs-vector3_order_test.cpp
dm_mixing_test.cpp
ri_cv_io_test.cpp
► test_code
element_basis_index-test.h
element_basis_index-unittest.cpp
exx_abfs-construct_orbs-test.h
Inverse_Matrix-test.h
make_gaunt_table-unittest.h
scalapack-test.cpp
test_function.h
abfs-vector3_order.h
abfs.h
ABFs_Construct-PCA.cpp
ABFs_Construct-PCA.h
conv_coulomb_pot_k.cpp
conv_coulomb_pot_k.h
conv_coulomb_pot_k.hpp
ewald_Vq.h
ewald_Vq.hpp
exx_abfs-construct_orbs.cpp
exx_abfs-construct_orbs.h
exx_abfs-io.cpp
exx_abfs-io.h
exx_abfs-jle.cpp
exx_abfs-jle.h
exx_abfs.h
exx_lip.h
exx_lip.hpp
Exx_LRI.h
Exx_LRI.hpp
Exx_LRI_interface.h
Exx_LRI_interface.hpp
exx_opt_orb-print.cpp
exx_opt_orb.cpp
exx_opt_orb.h
exx_rotate_abfs.h
exx_rotate_abfs.hpp
gaussian_abfs.cpp
gaussian_abfs.h
Inverse_Matrix.h
Inverse_Matrix.hpp
LRI_CV.h
LRI_CV.hpp
LRI_CV_Tools.h
LRI_CV_Tools.hpp
Matrix_Orbs11.cpp
Matrix_Orbs11.h
Matrix_Orbs11.hpp
Matrix_Orbs21.cpp
Matrix_Orbs21.h
Matrix_Orbs21.hpp
Matrix_Orbs22.cpp
Matrix_Orbs22.h
Matrix_Orbs22.hpp
Mix_DMk_2D.cpp
Mix_DMk_2D.h
Mix_Matrix.cpp
Mix_Matrix.h
RI_2D_Comm.cpp
RI_2D_Comm.h
RI_2D_Comm.hpp
RI_Util.h
RI_Util.hpp
RPA_LRI.h
RPA_LRI.hpp
serialization_boost.h
serialization_cereal.h
singular_value.cpp
singular_value.h
write_ri_cv.hpp
► module_rt
► kernels
cublasmp_context.h
snap_psibeta_gpu.h
► test
band_energy_test.cpp
middle_hamilt_test.cpp
norm_psi_test.cpp
propagator_test1.cpp
propagator_test2.cpp
propagator_test3.cpp
tddft_test.cpp
tddft_test.h
upsi_test1.cpp
upsi_test2.cpp
upsi_test3.cpp
band_energy.cpp
band_energy.h
boundary_fix.cpp
boundary_fix.h	Correct the discontinuity that occurs when crossing periodic boundary conditions
evolve_elec.cpp
evolve_elec.h
evolve_psi.cpp
evolve_psi.h	Evolve the wave function This file originally belonged to file LCAO_evolve.cpp
gather_mat.h
middle_hamilt.cpp
middle_hamilt.h	Compute H(t+dt/2) This file originally belonged to file LCAO_evolve.cpp
norm_psi.cpp
norm_psi.h	Normalize the wave function This file originally belonged to file LCAO_evolve.cpp
propagator.cpp
propagator.h	Compute propagtor to evolve the wave function This file originally belonged to file LCAO_evolve.cpp
propagator_cn2.cpp
propagator_etrs.cpp
propagator_taylor.cpp
snap_psibeta_half_tddft.cpp
snap_psibeta_half_tddft.h
solve_propagation.cpp
solve_propagation.h
td_folding.cpp
td_folding.h
td_info.cpp
td_info.h
td_moving_gauge.cpp
td_moving_gauge.h
upsi.cpp
upsi.h	Apply U_operator to the wave function of the previous step for new wave function This file originally belonged to file LCAO_evolve.cpp
velocity_op.cpp
velocity_op.h
► test
test_init_chg_hr_error.cpp
test_init_dm_from_file.cpp
test_output_hcontainer_consistency.cpp
tmp_mocks.cpp
center2_orb-orb11.cpp
center2_orb-orb11.h
center2_orb-orb21.cpp
center2_orb-orb21.h
center2_orb-orb22.cpp
center2_orb-orb22.h
center2_orb.cpp
center2_orb.h
dftu_lcao.cpp
dftu_lcao.h
edm.cpp
FORCE.h
FORCE_gamma.cpp
FORCE_k.cpp
FORCE_STRESS.cpp
FORCE_STRESS.h
force_stress_arrays.h
hamilt_lcao.cpp
hamilt_lcao.h
hs_matrix_k.hpp
LCAO_allocate.cpp
LCAO_domain.h
LCAO_HS_arrays.hpp
LCAO_init_basis.cpp
LCAO_nl_mu.cpp
LCAO_set.cpp
LCAO_set.h
LCAO_set_fs.cpp
LCAO_set_mat2d.cpp
LCAO_set_st.cpp
LCAO_set_zero.cpp
pulay_fs.h
pulay_fs_center2.cpp
pulay_fs_gint.hpp
pulay_fs_temp.hpp
record_adj.cpp
record_adj.h
rho_tau_lcao.cpp
rho_tau_lcao.h
setup_deepks.cpp
setup_deepks.h
setup_dm.cpp
setup_dm.h
setup_exx.cpp
setup_exx.h
spar_dh.cpp
spar_dh.h
spar_exx.cpp
spar_exx.h
spar_hsr.cpp
spar_hsr.h
spar_st.cpp
spar_st.h
spar_u.cpp
spar_u.h
stress_tools.cpp
stress_tools.h
wavefunc_in_pw.cpp
wavefunc_in_pw.h
► source_main
driver.cpp
driver.h
driver_run.cpp
main.cpp
version.h
► source_md
► test
fire_test.cpp
langevin_test.cpp
lj_pot_test.cpp
md_func_test.cpp
msst_test.cpp
nhchain_test.cpp
setcell.h
verlet_test.cpp
fire.cpp
fire.h
langevin.cpp
langevin.h
md_base.cpp
md_base.h
md_func.cpp
md_func.h
msst.cpp
msst.h
nhchain.cpp
nhchain.h
run_md.cpp
run_md.h
verlet.cpp
verlet.h
► source_psi
► test
psi_initializer_unit_test.cpp
psi_test.cpp
psi.cpp
psi.h
psi_init_atomic.cpp
psi_init_atomic.h
psi_init_atomic_random.cpp
psi_init_atomic_random.h
psi_init_file.cpp
psi_init_file.h
psi_init_nao.cpp
psi_init_nao.h
psi_init_nao_random.cpp
psi_init_nao_random.h
psi_init_random.cpp
psi_init_random.h
psi_initializer.cpp
psi_initializer.h
psi_prepare.cpp
psi_prepare.h
psi_prepare_base.h
setup_psi.cpp
setup_psi.h
setup_psi_pw.cpp
setup_psi_pw.h
► source_pw
► module_ofdft
evolve_ofdft.cpp
evolve_ofdft.h
kedf_extwt.cpp
kedf_extwt.h
kedf_lkt.cpp
kedf_lkt.h
kedf_manager.cpp
kedf_manager.h
kedf_ml.cpp
kedf_ml.h
kedf_ml_label.cpp
kedf_tf.cpp
kedf_tf.h
kedf_vw.cpp
kedf_vw.h
kedf_wt.cpp
kedf_wt.h
kedf_xwm.cpp
kedf_xwm.h
ml_base.cpp
ml_base.h
ml_base_pot.cpp
nn_of.cpp
nn_of.h
of_print_info.cpp
of_print_info.h
of_stress_pw.cpp
of_stress_pw.h
► module_pwdft
► kernels
► cuda
vnl_tools_cu.hpp
► test
ekinetic_op_test.cpp
force_op_test.cpp
meta_op_test.cpp
nonlocal_op_test.cpp
stress_op_mgga_test.cpp
stress_op_test.cpp
veff_op_test.cpp
vnl_op_test.cpp
wf_op_test.cpp
cal_density_real_op.cpp
cal_density_real_op.h
ekinetic_op.cpp
ekinetic_op.h
exx_cal_energy_op.cpp
exx_cal_energy_op.h
force_op.cpp
force_op.h
meta_op.cpp
meta_op.h
mul_potential_op.cpp
mul_potential_op.h
nonlocal_op.cpp
nonlocal_op.h
onsite_op.cpp
onsite_op.h
stress_op.cpp
stress_op.h
vec_mul_vec_complex_op.cpp
vec_mul_vec_complex_op.h
veff_op.cpp
veff_op.h
vnl_op.cpp
vnl_op.h
vnl_tools.hpp
wf_op.cpp
wf_op.h
► test
radial_proj_test.cpp
soc_test.cpp
structure_factor_test.cpp
deltaspin_pw.cpp
deltaspin_pw.h
dftu_pw.cpp
dftu_pw.h
elecond.cpp
elecond.h
exx_helper.cpp
exx_helper.h
exx_helper_base.h
forces.cpp
forces.h
forces_cc.cpp
forces_nl.cpp
forces_onsite.cpp
forces_scc.cpp
forces_us.cpp
fs_kin_tools.cpp
fs_kin_tools.h
fs_nonlocal_tools.cpp
fs_nonlocal_tools.h
hamilt_lcaopw.h
hamilt_pw.cpp
hamilt_pw.h
nonlocal_maths.hpp
onsite_proj.cpp
onsite_proj.h
onsite_proj_print.cpp
onsite_proj_print.h
onsite_proj_tools.cpp
onsite_proj_tools.h
op_pw.cpp
op_pw.h
op_pw_ekin.cpp
op_pw_ekin.h
op_pw_exx.cpp
op_pw_exx.h
op_pw_exx_ace.cpp
op_pw_exx_pot.cpp
op_pw_meta.cpp
op_pw_meta.h
op_pw_nl.cpp
op_pw_nl.h
op_pw_proj.cpp
op_pw_proj.h
op_pw_veff.cpp
op_pw_veff.h
op_pw_vel.cpp
op_pw_vel.h
parallel_grid.cpp
parallel_grid.h
radial_proj.cpp
radial_proj.h
setup_pot.cpp
setup_pot.h
setup_pwrho.cpp
setup_pwrho.h
setup_pwwfc.cpp
setup_pwwfc.h
soc.cpp
soc.h
stress_cc.cpp
stress_ewa.cpp
stress_exx.cpp
stress_func.h
stress_gga.cpp
stress_har.cpp
stress_kin.cpp
stress_loc.cpp
stress_mgga.cpp
stress_nl.cpp
stress_onsite.cpp
stress_pw.cpp
stress_pw.h
stress_us.cpp
structure_factor.cpp
structure_factor.h
structure_factor_k.cpp
update_cell_pw.cpp
update_cell_pw.h
vl_pw.cpp
vl_pw.h
vnl_pw.cpp
vnl_pw.h
vnl_pw_grad.cpp
vsep_pw.cpp
vsep_pw.h
► module_stodft
► kernels
hpsi_norm_op.cpp
hpsi_norm_op.h
► test
test_hamilt_sto.cpp
test_sto_tool.cpp
hamilt_sdft_pw.cpp
hamilt_sdft_pw.h
sto_che.cpp
sto_che.h
sto_dos.cpp
sto_dos.h
sto_elecond.cpp
sto_elecond.h
sto_forces.cpp
sto_forces.h
sto_func.cpp
sto_func.h
sto_iter.cpp
sto_iter.h
sto_stress_pw.cpp
sto_stress_pw.h
sto_tool.cpp
sto_tool.h
sto_wf.cpp
sto_wf.h
► source_relax
► test
support
bfgs_basic_test.cpp
bfgs_test.cpp
for_test.h
ions_move_basic_test.cpp
ions_move_bfgs_test.cpp
ions_move_cg_test.cpp
ions_move_methods_test.cpp
ions_move_sd_test.cpp
lattice_change_basic_test.cpp
lattice_change_cg_test.cpp
lattice_change_methods_test.cpp
line_search_test.cpp
mock_remake_cell.cpp
mock_remake_cell.h
relax_test.cpp
relax_test.h
bfgs.cpp
bfgs.h
bfgs_basic.cpp
bfgs_basic.h
ions_move_basic.cpp
ions_move_basic.h
ions_move_bfgs.cpp
ions_move_bfgs.h
ions_move_cg.cpp
ions_move_cg.h
ions_move_methods.cpp
ions_move_methods.h
ions_move_sd.cpp
ions_move_sd.h
lattice_change_basic.cpp
lattice_change_basic.h
lattice_change_cg.cpp
lattice_change_cg.h
lattice_change_methods.cpp
lattice_change_methods.h
lbfgs.cpp
lbfgs.h
line_search.cpp
line_search.h
matrix_methods.cpp
matrix_methods.h
relax_driver.cpp
relax_driver.h
relax_nsync.cpp
relax_nsync.h
relax_sync.cpp
relax_sync.h