RI-RPA| Allow for XC correction in ADMM RI-RPA#2216
Merged
abussy merged 1 commit intocp2k:masterfrom Jul 22, 2022
Merged
Conversation
Member
|
After this PR the CH3_md_periodic_admm.inp test went from 49 to 288 seconds. Ideally, regtests shouldn't run longer than 30 seconds. |
Contributor
Author
|
#2227 this should fix it |
Member
|
Thanks @abussy ! |
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
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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 PR is a general upgrade of RPA when ADMM is used. There are 3 main aspects:
Previously, any usage of ADMM when doing RPA calculations (switched on with
RI_RPA%ADMM) ignored the GGA exchange correction. This simply meant doing HFX in a smaller basis, which is a rather strong approximation. This is now fixed, also for GW.Because ADMM operations in RPA rely on the
qs_env%admm_env, it was not possible to do ADMM RPA@PBE, which is arguably the most efficient way of doing RPA. This is now possible (with XC correction) thanks to a small refactoring of general ADMM. This also means that RPA specificxc_section_auxandxc_section_primarysections are created and stored.The
RI_RPA%HFinput section governing EXX calculations is, in most cases, identical to theDFT%XC%HFsection with the exception of the FRACTION keyword. Therefore, efficiency and memory usage can be improved by reusing the HFX data from theqs_envand rescaling. This is now automatically done if the two HF section only differ by the FRACTION keyword (this is also true without ADMM).New regtests for ADMM RPA@PBE were added and results for ADMM RPA@PBE0 were updated.