Repository navigation
fix(saddle): honour quit_early in the rgsaddle Lanczos loop - #861
Merged
HaoZeke merged 1 commit intoOct 31, 2026
Merged
Conversation
Codecov Report✅ All modified and coverable lines are covered by tests. 📢 Thoughts on this report? Let us know! |
From ABI minor 22 eOn repeats the one-action rgsaddle Lanczos estimate on the host. That loop never read [Lanczos] quit_early. eOn's own Lanczos reads it on the first action and compares the curvature along the incoming mode with the previous estimate. The host loop now does the same. When the first curvature is within tolerance of the previous estimate, the session goes back to the incoming mode and the search stops after that one action. The mode kept is then the one whose curvature was measured. Against rgsaddle v0.3.0 the Morse Pt Lanczos saddle search takes 44 force calls instead of 45, so the SVN bound of 44 passes again. The saddle energy and the reactant energy are unchanged. The eigenvalue moves from -1.011866 to -1.011855, inside the test tolerance. With quit_early off the search takes 45 calls, as before.
HaoZeke
force-pushed
the
fix/rgsaddle-lanczos-quit-early
branch
from
October 31, 2026 00:59
36b9ad8 to
e7b943f
Compare
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
The host Lanczos loop never read
[Lanczos] quit_early. eOn's own Lanczos reads it on the first action and compares the curvature along the incoming mode with the previous estimate.The loop now does the same. When the first curvature is within tolerance of the previous estimate, the session goes back to the incoming mode and the search stops after that one action.
Against rgsaddle v0.3.0 the Morse Pt Lanczos saddle search takes 44 force calls instead of 45, so the SVN bound of 44 passes again. The saddle and reactant energies are unchanged. With
quit_earlyoff the search takes 45 calls, as before.This sits on the loop that #860 adds, so it carries those commits until that one merges.