RI-HFX for K-points (with gradients and ADMM) #2998
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dev-zero
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Sep 19, 2023
src/qs_scf_initialization.F
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| IF (dft_control%do_admm) & | ||
| CPABORT("No ADMM implemented with kpoints") | ||
| !IF (dft_control%do_admm) & | ||
| ! CPABORT("No ADMM implemented with kpoints") |
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maybe drop completely now :-)
Co-authored-by: Tiziano Müller <tiziano.mueller@chem.uzh.ch>
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Closes #2913 |
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@fstein93 fyi, the canonical HFXk reference implementation will come with a second PR from my side |
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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.