Refactor klist, fix a few bugs - #7897

Merged

mohanchen merged 24 commits into

deepmodeling:developfrom

mohanchen:2026-09-03-fixk

Sep 4, 2026

Commits on Sep 3, 2026

add a warning quit in dftu
abacus_fixer
committed
3a9a2a8
refactor(klist): rename nspin to spin_mult and fix set_after_vc bug
abacus_fixer
committed
4fffc2f
test(klist): fix broken semantics exposed by the nspin->spin_mult rename
abacus_fixer
committed
69600dd
refactor(klist): extract IBZ reduction table formatting into free functions
abacus_fixer
committed
21b2ab8
fix(test): pre-include <iomanip> in write_dmk_test to unbreak CI
abacus_fixer
committed
b834529
refactor(klist): extract this-free helpers into klist_io TU
abacus_fixer
committed
4dd1899
refactor(klist): extract EXX k-stars build into KListIO::build_kstars
abacus_fixer
committed
25c3156
fix(Makefile): add missing klist_io.o to OBJS_CELL
abacus_fixer
committed
3eaeb98
refactor(klist): extract MPI k-point pack/unpack into KListIO
abacus_fixer
committed
bee21a3
refactor(klist): pass ofs_warning into generate_kfile
abacus_fixer
committed
919c560
refactor(klist): pass my_rank/my_pool into mpi_k
abacus_fixer
committed
72b04c0
refactor(klist): extract kpt header search and explicit kpt read into KListIO
abacus_fixer
committed
3375251
refactor(klist): extract Monkhorst-Pack mesh block into read_mp_mesh
abacus_fixer
committed
03c5d49
refactor(klist): extract explicit k-point list branch into read_listed_kpoints
abacus_fixer
committed
235f586
refactor(klist): thread ofs_warning/my_rank through k-point reading
abacus_fixer
committed
7f34127
refactor(klist): extract EXX k-star broadcast into KListIO::bcast_kstars
abacus_fixer
committed
52ee22f
refactor(klist): extract time-reversal op doubling into KListIO
abacus_fixer
committed
0c16dcc
refactor(cell): extract k-vec completion and symmetry-mismatch handling from K_Vectors::set
abacus_fixer
committed
13850ba
refactor(cell): migrate cal_ik_global, set_kup_and_kdw body and generate_kfile to KListIO
abacus_fixer
committed
f23ff32
fix(klist): restore nkstot loop bound in pack_kpts to fix heap overflow
abacus_fixer
committed
cab4bca
refactor(klist): rename nkstot_full to nkstot_nospin and thread ofs_warning through klist API
abacus_fixer
committed
7494fd7
small update
abacus_fixer
committed
e72f518

Commits on Sep 4, 2026

small fix
abacus_fixer
committed
efa7565
Merge branch 'develop' into 2026-09-03-fixk
mohanchen
authored
36303fc

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Refactor klist, fix a few bugs - #7897

Refactor klist, fix a few bugs#7897
mohanchen merged 24 commits into
deepmodeling:developfrom
mohanchen:2026-09-03-fixk

Commits on Sep 3, 2026

add a warning quit in dftu

refactor(klist): rename nspin to spin_mult and fix set_after_vc bug

test(klist): fix broken semantics exposed by the nspin->spin_mult rename

refactor(klist): extract IBZ reduction table formatting into free functions

fix(test): pre-include <iomanip> in write_dmk_test to unbreak CI

refactor(klist): extract this-free helpers into klist_io TU

refactor(klist): extract EXX k-stars build into KListIO::build_kstars

fix(Makefile): add missing klist_io.o to OBJS_CELL

refactor(klist): extract MPI k-point pack/unpack into KListIO

refactor(klist): pass ofs_warning into generate_kfile

refactor(klist): pass my_rank/my_pool into mpi_k

refactor(klist): extract kpt header search and explicit kpt read into KListIO

refactor(klist): extract Monkhorst-Pack mesh block into read_mp_mesh

refactor(klist): extract explicit k-point list branch into read_listed_kpoints

refactor(klist): thread ofs_warning/my_rank through k-point reading

refactor(klist): extract EXX k-star broadcast into KListIO::bcast_kstars

refactor(klist): extract time-reversal op doubling into KListIO

refactor(cell): extract k-vec completion and symmetry-mismatch handling from K_Vectors::set

refactor(cell): migrate cal_ik_global, set_kup_and_kdw body and generate_kfile to KListIO

fix(klist): restore nkstot loop bound in pack_kpts to fix heap overflow

refactor(klist): rename nkstot_full to nkstot_nospin and thread ofs_warning through klist API

small update

Commits on Sep 4, 2026

small fix

Merge branch 'develop' into 2026-09-03-fixk