Feature: improved implementation of kerker preconditioner#3133
Merged
WHUweiqingzhou merged 3 commits intodeepmodeling:developfrom Nov 2, 2023
WHUweiqingzhou:develop
Merged
Feature: improved implementation of kerker preconditioner#3133WHUweiqingzhou merged 3 commits intodeepmodeling:developfrom WHUweiqingzhou:develop
WHUweiqingzhou merged 3 commits intodeepmodeling:developfrom
WHUweiqingzhou:develop
Conversation
WHUweiqingzhou
changed the title
Qianruipku
approved these changes
Nov 2, 2023
3 tasks
60 tasks
14 tasks
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
To improve the behavior of Kerker preconditioner in ABACUS
Linked Issue
Fix #3094
What's changed?
Current implementation is:
double filter_g = std::max(gg / (gg + gg0), 0.1)change into
double filter_g = std::max(gg / (gg + gg0), 0.1/this->mixing_beta)This new implementation can systematically improve the convergence for many case, see detail here.
Owing to this new implementation, we have chance to update the optimal mixing setting for different cases. As a benchmark, I update the optimal mixing setting for daily ABACUS-Test, and get a much better convergence, see parameters here.
I suggest this PR is accepted with update of mixing setting for daily ABACUS-Test.