Feature: improved implementation of kerker preconditioner #3133
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WHUweiqingzhou
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Qianruipku
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Nov 2, 2023
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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.