Orbitals should be multiplied by sqrt(occ) not occ #3138
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Outdated suggestions cannot be applied.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.
Description
Fixes a bug in
sad.cc
: pseudo-orbitals should be obtained by multiplying the orbital with the square root of their occupation to reproduce the correct density matrix C occ C^T.Closes #3137.
User API & Changelog headlines
Dev notes & details
Questions
Checklist
Status