User specified list of k-points for the band structure calculation #519
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
npaulish
force-pushed
the
explicit_kpath
branch
2 times, most recently
from
e923f52
to
ce98b27
Compare
qiaojunfeng
reviewed
Oct 6, 2024
qiaojunfeng
reviewed
Oct 6, 2024
…ation. * Add input tags `explicit_kpath` and `explicit_kpath_labels` * If `explicit_kpath_labels` and `explicit_kpath` are present in input, the band interpolation code will use an explicitly provided list of kpoints specified by `explicit_kpath`, instead of using `bands_num_points` to auto generate a list of kpoints. This allows a finer control of the list of kpoints to be interpolated and direct comparison with PW eigenvalues. Co-authored-by: Junfeng Qiao <[email protected]>
* Additional tests for band.dat and labelinfo.dat files * Test and parser for band.kpt file * Add input files for test explicit_kpath
npaulish
force-pushed
the
explicit_kpath
branch
from
e7b65ff
to
3a33d6b
Compare
qiaojunfeng
approved these changes
Oct 22, 2024
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Outdated suggestions cannot be applied.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.
Allow a user specified list of k-points for the band structure calculation and add respective test case.
explicit_kpathandexplicit_kpath_labelsexplicit_kpath_labelsandexplicit_kpathare present in input, the band interpolation code will use an explicitly provided list of kpoints specified byexplicit_kpath, instead of usingbands_num_pointsto auto generate a list of kpoints.band.datandlabelinfo.datfilesband.kptfileThis allows a finer control of the list of k-points to be interpolated e.g. for direct comparison with PW eigenvalues, and solves #460