Update get_oper.F90 #126
Merged
Update get_oper.F90 #126
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
There seems to be a bug in the subroutine get_gauge_overlap_matrix in get_oper.F90. Since the first dimension of eigval is num_bands, in the argument of call utility_zgemmm eigval(:,ik_a) should be eigval(wm_a:wm_a+ns_a-1,ik_a). H. Lee
|
Do you have a small test case that highlights this problem? It would be great to add this to the test suite so we know the bug stays fixed. |
|
I don't have small test case, but it leads to error whenever get_BB_R is called, for example, plot_morb is true, and the lower bound of the outer energy windows rather than 1 is set. |
ponweist
referenced
this pull request
in ponweist/Wannier90-PRACE
Apr 2, 2017
|
This seems very plausible to me. I think I introduced the bug in ponweist/Wannier90-PRACE@804c8f9 - thanks for fixing! |
|
I'd recommend to accept this bug fix and merge it to the 108_POSTW90OPT_FIX branch. |
jryates
approved these changes
Dec 10, 2017
manxkim
pushed a commit
to manxkim/wannier90
that referenced
this pull request
Jan 10, 2021
Update get_oper.F90
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Outdated suggestions cannot be applied.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.
There seems to be a bug in the subroutine get_gauge_overlap_matrix in get_oper.F90.
Since the first dimension of eigval is num_bands,
in the argument of call utility_zgemmm
eigval(:,ik_a) should be eigval(wm_a:wm_a+ns_a-1,ik_a).
H. Lee