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Refactor klist, fix a few bugs #7897

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Refactor klist, fix a few bugs #7897

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3a9a2a8
add a warning quit in dftu
Sep 3, 2026
4fffc2f
refactor(klist): rename nspin to spin_mult and fix set_after_vc bug
Sep 3, 2026
69600dd
test(klist): fix broken semantics exposed by the nspin->spin_mult rename
Sep 3, 2026
21b2ab8
refactor(klist): extract IBZ reduction table formatting into free fun…
Sep 3, 2026
b834529
fix(test): pre-include <iomanip> in write_dmk_test to unbreak CI
Sep 3, 2026
4dd1899
refactor(klist): extract this-free helpers into klist_io TU
Sep 3, 2026
25c3156
refactor(klist): extract EXX k-stars build into KListIO::build_kstars
Sep 3, 2026
3eaeb98
fix(Makefile): add missing klist_io.o to OBJS_CELL
Sep 3, 2026
bee21a3
refactor(klist): extract MPI k-point pack/unpack into KListIO
Sep 3, 2026
919c560
refactor(klist): pass ofs_warning into generate_kfile
Sep 3, 2026
72b04c0
refactor(klist): pass my_rank/my_pool into mpi_k
Sep 3, 2026
3375251
refactor(klist): extract kpt header search and explicit kpt read into…
Sep 3, 2026
03c5d49
refactor(klist): extract Monkhorst-Pack mesh block into read_mp_mesh
Sep 3, 2026
235f586
refactor(klist): extract explicit k-point list branch into read_liste…
Sep 3, 2026
7f34127
refactor(klist): thread ofs_warning/my_rank through k-point reading
Sep 3, 2026
52ee22f
refactor(klist): extract EXX k-star broadcast into KListIO::bcast_kstars
Sep 3, 2026
0c16dcc
refactor(klist): extract time-reversal op doubling into KListIO
Sep 3, 2026
13850ba
refactor(cell): extract k-vec completion and symmetry-mismatch handli…
Sep 3, 2026
f23ff32
refactor(cell): migrate cal_ik_global, set_kup_and_kdw body and gener…
Sep 3, 2026
cab4bca
fix(klist): restore nkstot loop bound in pack_kpts to fix heap overflow
Sep 3, 2026
7494fd7
refactor(klist): rename nkstot_full to nkstot_nospin and thread ofs_w…
Sep 3, 2026
e72f518
small update
Sep 3, 2026
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1 change: 1 addition & 0 deletions source/Makefile.Objects
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Original file line number Diff line number Diff line change
Expand Up @@ -211,6 +211,7 @@ OBJS_CELL=atom_pseudo.o\
print_cell.o\
setup_nonlocal.o\
klist.o\
klist_io.o\
reciprocal_grid.o\
cell_index.o\
cell_tools.o\
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1 change: 1 addition & 0 deletions source/source_cell/CMakeLists.txt
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Expand Up @@ -22,6 +22,7 @@ add_library(
read_atoms_helper.cpp
read_orb.cpp
klist.cpp
klist_io.cpp
reciprocal_grid.cpp
parallel_kpoints.cpp
cell_index.cpp
Expand Down
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