Re-implement DFT-D3 against the s-dftd3 reference - #7830
Open
Growl1234 wants to merge 5 commits into
Open
Conversation
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Note
This PR is based on #7810 as they share the same input parameters settings. Please merge #7810 first.
This PR re-implements the internal DFT-D3 module with s-dftd3 as the reference, while keeping the implementation fully ABACUS-native without introducing an external s-dftd3 dependency.
The legacy D3 evaluator and manually maintained parameter tables are replaced with a substantially simplified implementation that:
Vdwd3wrapper from the standalone D3 numerical evaluator, sovdwd3.cppnow mainly handles input, structure adaptation, and unit conversion, whilevdwd3_evaluator.cppcontains the actual D3 model;The new implementation is validated against s-dftd3 reference energies for molecular, periodic, zero-damping, BJ-damping, ATM, and actinide cases, together with finite-difference checks for gradients and virials.