Skip to determine time-reversal part for non-overlapped operations #195
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Time-reversal parts are searched after determining linear and translation parts of symmetry operations by `get_dataset`. It is impossible in theory but we rarely fail to overlap atoms possibly due to too high symprec. In that case, skip the symmetry operation.
Codecov ReportBase: 85.12% // Head: 85.12% // No change to project coverage 👍
Additional details and impacted files@@ Coverage Diff @@
## develop #195 +/- ##
========================================
Coverage 85.12% 85.12%
========================================
Files 16 16
Lines 1318 1318
========================================
Hits 1122 1122
Misses 196 196 Help us with your feedback. Take ten seconds to tell us how you rate us. Have a feature suggestion? Share it here. ☔ View full report at Codecov. |
|
Thanks @lan496. Looks good to me. |
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Fixes: #194
Time-reversal parts are searched after determining linear and
translation parts of symmetry operations by
get_dataset. Itis impossible in theory but we rarely fail to overlap atoms
possibly due to too high symprec. In that case, skip the
symmetry operation.
@atztogo In some edge cases with high
symprec, a symmetry operation inDataContainer->exact_structure->Symmetrydoes not followsymprec(on the other hand, the not-refined operation followssymprec).In the current implementation for MSG search, permutations of sites are computed from
DataContainer->exact_structure->symmetry. Then, the segmentation fault in #194 was caused.This PR just skips such a suspicious operation and does not change space-group search codes.
So, I will merge this if there are no concerns.
Not addressed in this PR, but I think adding permutation information in
DataContainerwill be better (e.g.int *DataContainer->exact_structure->permutations).