read wannier centres and symmetry kpath from w90 #253
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
cnyeh
commented
May 23, 2024
| if self.bloch_basis: | ||
| np.append(things_to_save, 'kpt_basis') | ||
| things_to_save.append('kpt_basis') |
There was a problem hiding this comment.
Seems like test/python/w90_convert_SrVO3.py fails at h5diff (line 63) since kpt_basis is not present in _blochbasis.ref.h5
There was a problem hiding this comment.
no wonder the old code np.append(things_to_save, 'kpt_basis') will not alter things_to_save it will only give back a new np.array with kpt_basis added. kpt_basis was never saved. I updated the reference h5 file. Thanks for finding this bug!
the-hampel
approved these changes
Jun 3, 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Outdated suggestions cannot be applied.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.
The checkpoint file generated by the Wannier90 converter has been very useful to my codes for downfolding and embedding. In addition to what is already included, I would like to add two additional datasets to the h5 archive:
read_wannier90_centres()function. This would also be useful if one wants to shift Wannier centres back to the home unit cells on-the-fly indft_tool.read_wannier90_symm_kpath()function.Both of them are standalone functions. However, the decision on where to call them to minimize interface changes is open for discussion. Any feedback and comments are appreciated!