Fix UKS Input#78
Merged
Merged
Conversation
Owner
Author
This was referenced Oct 24, 2023
Contributor
|
@wavefunction91 Confirming that this PR works fine after removing the 1/2 in our code. |
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
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Prior to this PR, the UKS drivers took$\frac{1}{2}(D_s \pm D_z)$ as their input. This PR removes the factor of $\frac{1}{2}$ such that the inputs retain some semblance of physical interpretation. N.B. the outputs of the UKS drivers remain the same, as it turns out that the factors cancel in any (equivalent) definition of the input densities / output potentials. See discussion in #76 + these notes for appropriate derivations.
Closes #76