Add local orbital rotation in CONQUEST for projecting pDOS along any axes - #474
Merged
Merged
Conversation
The previous branch f-rotate-pDOS became broken. This commit readds the necessary code.
davidbowler
approved these changes
Sep 7, 2026
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
This PR adds support for constructing rotation matrices for the orbital basis of CONQUEST that are directly applied to the wavefunction arrays
scaled_evec_coeffandevec_coeffinsidePostProcessing.These rotation matrices allow the pDOS to be projected along any arbitrary set of Cartesian axes and can be defined in multiple ways:
Both methods correctly recover the$p$ and $d$ orbital pDOS of a distorted iron(II) (CO)_6 complex under any general rotation of the molecule. Testing was also performed on $Pbnm$ LaMnO3, showing clear 3z^2 - r^2 orbital order when the longest direction is set to an Mn atom's local z axis. $I4/mcm$ KCuF3 also shows 3z^2 - r^2 orbital order, consistent with the literature of both these materials.
Note: the original branch f-rotate-pDOS can be ignored