EC| Enable DC-DFT with HFX-ADMM for reference and DC calculation #2780
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
* Refactoring of module RPA_HFX to HFX_EXX to make it available to EC methods. Allows reuse of HFX integrals, if HFX sections differ only in HFX fraction. * make pretty
fbelle
changed the title
mtaillefumier
pushed a commit
to eth-cscs/cp2k
that referenced
this pull request
May 31, 2023
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 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Outdated suggestions cannot be applied.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 pull request extends density-corrected DFT methods to support hybrid functionals in the DC-DFT energy functional. If the Hartree-Fock sections of both the reference and DC calculation are identical (up to the fraction of exchange) the HFX integrals are reused. This is based on a feature originally developed for efficient treatment of the EXX contribution in RPA.