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Implement Debye Huckel Screening #1688
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Co-authored-by: Eric T. Johnson <[email protected]>
Co-authored-by: Eric T. Johnson <[email protected]>
Co-authored-by: Eric T. Johnson <[email protected]>
To quantify these runtime improvements, below is a benchmark of the |
Implements weak screening as per equation A1 of Chugunov 2009 (see below). Also adds an optional check against
debye_huckel
and computes the full screening factor if the check exceeds a supplied threshold, which can significantly improve runtimes (disabled by default).