RI-HFX for K-points (with gradients and ADMM)#2998
Merged
abussy merged 1 commit intocp2k:masterfrom Sep 19, 2023
Merged
Conversation
216c22d to
b8e5439
Compare
dev-zero
reviewed
Sep 19, 2023
src/qs_scf_initialization.F
Outdated
| IF (dft_control%do_admm) & | ||
| CPABORT("No ADMM implemented with kpoints") | ||
| !IF (dft_control%do_admm) & | ||
| ! CPABORT("No ADMM implemented with kpoints") |
Contributor
There was a problem hiding this comment.
maybe drop completely now :-)
Co-authored-by: Tiziano Müller <tiziano.mueller@chem.uzh.ch>
Contributor
|
Closes #2913 |
Contributor
|
@fstein93 fyi, the canonical HFXk reference implementation will come with a second PR from my side |
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
3 participants
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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 introduces a new method for RI-HFX with K-point sampling. The exact exchange matrix is calculated in real-space for all interacting periodic images, before it is Fourier transformed to reciprocal space. Then, the complex Hermitian KS matrix is built, and the eigenvalue problem solved for each K-point. Details of the method will be published in a paper in the near future.
The method relies on the DBT library for sparse-tensor algebra, and on the libint library for analytical 3- and 2-center ERI evaluation. Forces and stress tensor calculations are also implemented. The method can be sped-up with the ADMM approximation (ADMM2, ADMMP, ADMMQ and ADMMS).
Careful testing was conducted. Equivalence to Gamma-point supercell calculations was verified, as well as convergence with the number of k-points. DEBUG runs were systematically ran for forces and stress tensors. Four new regtest directories were added, covering KP-RI-HFX energy and forces, with and without ADMM.
@dev-zero was instrumental in helping develop the ADMM approximation with k-point sampling.