XAS/XPS: Fix Bug Caused by VdW Module #786
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
Resolves aiidalab#765 Forces core-hole SCF calculation steps in the XPS and XAS plugins to not use VdW corrections of any type, keeping any such setting for the relax step.
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #786 +/- ##
==========================================
- Coverage 68.19% 68.16% -0.04%
==========================================
Files 48 48
Lines 4157 4159 +2
==========================================
Hits 2835 2835
- Misses 1322 1324 +2
Flags with carried forward coverage won't be shown. Click here to find out more. ☔ View full report in Codecov by Sentry. |
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Outdated suggestions cannot be applied.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.
Resolves #765
Forces core-hole SCF calculation steps in the XPS and XAS plugins to not use VdW corrections of any type, keeping any such setting for the relax step.
Since the VdW correction only affects the total energy/forces and doesn't affect the electronic structure, simply removing the term from the core-hole SCF calculation solves the issue without any downsides.