Update source_cell module#7625
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July 13, 2026 15:50
…up() and read_atom_positions()
### Why
Previously `Magnetism::start_mag` had no well-defined single owner for memory
allocation. Even though `UnitCell::setup_cell()` happened to resize it, any
caller that invoked `unitcell::read_atom_positions()` directly (as most unit
tests did) was required to *externally* call
`ucell->magnet.start_mag.resize(ucell->ntype)` first. This undocumented
implicit contract produced dozens of scattered, copy-paste pre-conditions
throughout the test harness and made the API easy to misuse.
### What
1. Proactive initialization in `UnitCell::setup()`
- As soon as `ntype` is set, resize `start_mag` to `ntype_in` with value 0.0.
- This covers every test helper that already goes through `setup()` so the
callers no longer need to manually size and zero-initialize the vector.
2. Defensive auto-resize inside `unitcell::read_atom_positions()`
- Before any access to `start_mag[it]`, check that its size matches
`ucell.ntype` and resize if needed.
- This guards the remaining code paths that set `ntype` by hand and
guarantees the consumer owns its pre-conditions.
3. Removed the now-redundant explicit resize in `UnitCell::setup_cell()`.
Kept the `assert(ntype > 0)` validity check; renumbered the following
step comment from `(2)` to `(1)`.
4. Cleaned up ~20+ copies of the redundant preparatory lines across the
test suites:
- 7 `prepare_unitcell.h` helpers (source_cell, source_cell/module_neighbor,
source_estate, source_estate/module_dm, source_lcao/module_hcontainer,
source_io, source_io/test_serial): removed
`ucell->magnet.start_mag.resize(ntype)` and the loop body
`start_mag[it] = 0.0`.
- Unit tests `unitcell_test.cpp`, `unitcell_test_pw.cpp` and
`unitcell_test_setupcell.cpp`: removed the now-unnecessary "mandatory
preliminaries" resize block before `read_atom_positions`.
### Files touched (12)
source/source_cell/unitcell.cpp
source/source_cell/read_atoms.cpp
source/source_cell/module_neighbor/test/prepare_unitcell.h
source/source_cell/test/prepare_unitcell.h
source/source_cell/test/unitcell_test.cpp
source/source_cell/test/unitcell_test_setupcell.cpp
source/source_cell/test_pw/unitcell_test_pw.cpp
source/source_estate/test/prepare_unitcell.h
source/source_estate/module_dm/test/prepare_unitcell.h
source/source_io/test/prepare_unitcell.h
source/source_io/test_serial/prepare_unitcell.h
source/source_lcao/module_hcontainer/test/prepare_unitcell.h
Behavior change: none; resize is idempotent and every removed site defaulted
to the same zero value the new helpers already use.
Critsium-xy
approved these changes
Jul 13, 2026
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Update source_cell module