Repository navigation
Add support to second derivatives - #30
Merged
Merged
Conversation
Classical nuclear-nuclear repulsion contribution needed for Fermi.jl's analytic RHF Hessian. Validated against finite difference of the existing ∇nuclear_repulsion and an exact translational invariance identity. Also corrects a units mislabel in both functions' docstrings (Eₕ/Å -> Eₕ/a₀) found while validating -- ∇nuclear_repulsion's raw output is already per-bohr, as its own existing test's angstrom_to_bohr correction factor confirms. Co-Authored-By: Claude Sonnet 5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01MpMLu5K6kyqEecwFHwADKd
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Function to get second derivative of the nuclear repulsion energy is included.