Split some large files (fs_nonlocal_tools.cpp, onsite_proj.cpp, to_wannier90_lcao.cpp, etc.) into smaller ones - #7873

Merged

mohanchen merged 46 commits into

deepmodeling:developfrom

mohanchen:2026-08-28-2

Aug 31, 2026

Commits on Aug 29, 2026

refactor(onsite_proj): split init/init_proj/read_abacus_orb into onsite_proj_init.cpp
abacus_fixer
committed
596f086
refactor(onsite_proj): split tabulate_atomic/overlap_proj_psi/cal_occupations into onsite_proj_overlap.cpp
abacus_fixer
committed
faa2835
refactor(onsite_proj): split force/stress wrappers into onsite_proj_force_stress.cpp
abacus_fixer
committed
af7d964
Refactor: split cal_becp from onsite_proj_tools.cpp into onsite_proj_tools_becp.cpp
abacus_fixer
committed
b0e11ed
Refactor: split dbecp/save_vkb/revert_vkb/transfer_gcar from onsite_proj_tools.cpp
abacus_fixer
committed
b94211b
Refactor: split force/stress methods from onsite_proj_tools.cpp
abacus_fixer
committed
5c2f88f
Refactor: split fs_nonlocal_tools.cpp by functionality
abacus_fixer
committed
58e1918
docs(agents): add incremental verification rule for multi-step refactors
abacus_fixer
committed
6bbe759
Refactor: split to_wannier90_lcao.cpp by functionality
abacus_fixer
committed
6f6c4b4
Refactor: split xc_grad.cpp by functionality
abacus_fixer
committed
17caf30
Refactor: extract gradcorr_prepare_rho from gradcorr (step 1/3)
abacus_fixer
committed
6cb9a36
Refactor: extract gradcorr_xc_kernel from gradcorr (step 2/3)
abacus_fixer
committed
ffd95df
Refactor: extract gradcorr_assemble_vxc from gradcorr (step 3/3)
abacus_fixer
committed
daf7987
Replace raw new/delete with std::vector in gradcorr
abacus_fixer
committed
2671b50
fix: add GPU method-level explicit instantiation for split template files
abacus_fixer
committed
4ac7322
Replace raw new/delete with std::vector in module_xc
abacus_fixer
committed
3d6ab78
split to_wannier90_pw.cpp (1/4): extract IO cal_Mmn/cal_Amn/out_unk to to_wannier90_pw_io.cpp
abacus_fixer
committed
3be4c87
split to_wannier90_pw.cpp (2/4): extract setup gen_radial/produce_trial/get_trial/integral to to_wannier90_pw_setup.cpp
abacus_fixer
committed
9e19466
split to_wannier90_pw.cpp (3/4): extract overlap unkdotkb/unkdotW_A to to_wannier90_pw_overlap.cpp, reduce original to 77 lines (ctor/dtor/calculate/set_tpiba)
abacus_fixer
committed
3ade4b0
split symm_basic.cpp (1/4): extract atom_ordering_new/test_atom_ordering to symm_basic_order.cpp
abacus_fixer
committed
7363757
split symm_basic.cpp (2/4): extract matrigen/setgroup to symm_basic_setgroup.cpp
abacus_fixer
committed
c74c237
split symm_basic.cpp (3/4): extract subgroup/pointgroup to symm_basic_pointgroup.cpp
abacus_fixer
committed
fb333bc
split symm_basic.cpp (4/4): finalize base file, remove unused formatter include
abacus_fixer
committed
4b5191b
split numerical_basis.cpp (1/2): extract output_overlap+cal_overlap_Q/Sq/V+cal_flq+cal_ylm+cal_gpow to numerical_basis_overlap.cpp
abacus_fixer
committed
617fbc0
split numerical_basis.cpp (2/2): extract output_info+output_k+output_overlap_Q/Sq/V to numerical_basis_output.cpp
abacus_fixer
committed
0062be6
Refactor xc_grad pipeline: pack stage arguments into internal structs
abacus_fixer
committed
3de07b1
Rename module_wannier wannier90 naming to w90
abacus_fixer
committed
516208e
update AGENTS.md
abacus_fixer
committed
9770499
Use std::vector for toW90 member arrays
abacus_fixer
committed
5c22c64
Clean up naming and allocations in to_w90_lcao_setup
abacus_fixer
committed
e3f1340
Use std::vector and unique_ptr in FR_overlap
abacus_fixer
committed
966a050
Replace raw new with std::vector in to_w90_pw_setup
abacus_fixer
committed
385e5d5
Clean up allocations and formatting in to_w90_pw_io
abacus_fixer
committed
b7fbf3c
Replace raw new with std::vector in to_w90_pw_overlap
abacus_fixer
committed
5323ead
Own unk_inLcao via unique_ptr in to_w90_lcao_pw
abacus_fixer
committed
7a838ec
Own psi_initer_ and psi rebuild via unique_ptr transfer
abacus_fixer
committed
7dbdb6b
Pass nspin explicitly to toW90 and drop redundant __MPI guard
abacus_fixer
committed
47985f8
Pass nbands, nqx, dq and npol explicitly to toW90
abacus_fixer
committed
c0f14be
Drop redundant __MPI guards around internally-guarded wrappers
abacus_fixer
committed
c2dd552
Move __MPI guards inside Parallel_Common bcast functions
abacus_fixer
committed
b839503
Fix uninitialized radial_c pointer in toW90_PW trial orbital setup
abacus_fixer
committed
9511c8b
Loosen stress threshold of 15_KP_HSE_SOC_symm to 15 kbar
abacus_fixer
committed
bdf8241
Print EXX stress in LCAO PARTS OF STRESS breakdown
abacus_fixer
committed
a4de076
Add navigation header comments to split xc_grad translation units
abacus_fixer
committed
0a6a9ca
Trim copied include blocks in split xc_grad translation units
abacus_fixer
committed
f1528c3
Fix Makefile build: register new sources and resolve VPATH conflicts
abacus_fixer
committed
a9fab63