Fix band path when discontinuities are present #199
Merged
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
when there are discontinuities. Also, supporting more than one-letter symbols for high-symmetry kpoints. Also creating a new file with a mapping of the points with their labels. Might not be fully tested yet.
Also, renamed it to seedname_band.labelinfo.dat
Codecov Report
@@ Coverage Diff @@
## develop #199 +/- ##
===========================================
+ Coverage 60.35% 60.47% +0.12%
===========================================
Files 29 29
Lines 16586 16629 +43
===========================================
+ Hits 10010 10057 +47
+ Misses 6576 6572 -4
Continue to review full report at Codecov.
|
jryates
approved these changes
Sep 1, 2018
manxkim
pushed a commit
to manxkim/wannier90
that referenced
this pull request
Jan 10, 2021
…kpath Fix band path when discontinuities are present
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Outdated suggestions cannot be applied.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.
This PR fixes #195.
It generates a path that now includes also both points if there is a path discontinuity.
Path length (x axis) also now fixes a (very small) discrepancy that was present in the previous version (typically not even visible graphically, but important when e.g. comparing band structures).
Moreover, it generates a new file
seedname_band.labelinfo.datwith information on where the high-symmetry points were located.A test and documentation of the new input file are provided.