Add support for Z damping function#188
Merged
Merged
Conversation
awvwgk
force-pushed
the
z-damping
branch
2 times, most recently
from
6eeb9ef to
d0d2be7
Compare
Codecov Report❌ Patch coverage is Additional details and impacted files@@ Coverage Diff @@
## main #188 +/- ##
==========================================
- Coverage 65.75% 65.42% -0.33%
==========================================
Files 35 36 +1
Lines 4885 4975 +90
Branches 1689 1723 +34
==========================================
+ Hits 3212 3255 +43
- Misses 713 738 +25
- Partials 960 982 +22 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
|
This file contains hidden or 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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
1 participant
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Introduced in https://doi.org/10.1063/5.0207682 and https://arxiv.org/abs/2602.04172
There are currently no D3(Z) parameters predefined, but can be instantiated for example based on published XDM(Z) values. a1 value should be between ~40,000 to ~400,000 in atomic units (1/Eh).