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Given/when/then tests: the same seed reproduces configurations, configurations within a seeded run differ, different seeds differ, and runs without a seed differ. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
initialize_cell copied the random state from the caller but never handed it back, so every configuration in a run was drawn from the same state. Seeds were mapped via 1/seed, of which only the fractional part is used, so seeds 0 and 1 collided. Add an optional exact integer seed to the RNG init instead. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
…column Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
The serial-only check added with --seed also stopped --semirandom, which is MPI parallel and worked in parallel before. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
The parent module now uses lo_randomnumbers, so depend on lo_randomnumbers.o. Drop the cross .f90 dependencies between the module and its aux submodule. Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com>
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Add
--seedargument tocanonical_configurationfor being able to create supercells in a deterministic way.Changes
--seed N(N ≥ 0) seeds the random number generator, so the same seed gives the same configurations. Without--seed(default-1), the generator is seeded from the wall time as before.lo_mersennetwister%inittakes a new optional integerseedthat sets the state directly, so every integer seed is distinct. Existing callers are unaffected.initialize_celltakes an optional random number generator from the caller and hands the advanced state back, so consecutive configurations differ.--seedtogether with--semirandomstops with an error; seeding--semirandomis out of scope.canonical_configurationstops when run with more than one MPI rank, except with--semirandom, which is MPI parallel.--modes, the log prints the frequency (THz) of each displaced mode as an extra column.type_forceconstant_secondorderonlo_randomnumbers.--seedin the help text and indocs/program/canonical_configuration.md.Tests
New acceptance tests in
tests/canonical_configuration:The reference for the
--modeslog is updated for the new frequency column.🤖 Generated with Claude Code