10000 Fix/leapr segfault by whaeck · Pull Request #315 · njoy/NJOY2016 · GitHub
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Fix/leapr segfault #315

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Merged
merged 9 commits into from
Oct 16, 2023
Merged

Fix/leapr segfault #315

merged 9 commits into from
Oct 16, 2023

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whaeck
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@whaeck whaeck commented Oct 12, 2023 •
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This PR fixes a few issues in LEAPR:

  • when the phonon expansion order is quite large, a segfault occurred due to the sice of an array. That array size was increased. In addition, additional output is written to the standard output stream to inform the user of calculation progress.
  • when the beta grid contains very small values, the trans subroutine calculates a delta value of roughly that size. For a value of for example 1e-13, an inifite loop can occur because the updated beta value (beta+delta) remains the same when beta is large enough. When that happens, we now increase the delta value to compensate.

test 80 was added to verify this last issue.

PR #314 must be merged prior to this one.

@whaeck whaeck 8000 mentioned this pull request Oct 12, 2023
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kahlerac
kahlerac previously approved these changes Oct 16, 2023
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Nothing wrong with a larger fixed dimension for maxt but in the unlikely event another increase is ever needed consider just allocating maxt to a length of nbeta. Everything else looks fine.

Base automatically changed from fix/acer-plots to develop October 16, 2023 15:10
@whaeck whaeck dismissed kahlerac’s stale review October 16, 2023 15:10

The base branch was changed.

@whaeck whaeck merged commit fb2ca6f into develop Oct 16, 2023
@whaeck whaeck deleted the fix/leapr-segfault branch October 16, 2023 15:14
@whaeck whaeck mentioned this pull request Oct 18, 2023
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