Clarify sqrt(eps_i * eps_j) in arithmetic VDW inline comments #79
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Co-authored-by: David-Araripe <[email protected]>
Co-authored-by: David-Araripe <[email protected]>
Copilot
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changed the title
[WIP] Address feedback on arithmetic VDW rule support
Clarify sqrt(eps_i * eps_j) in arithmetic VDW inline comments
Jan 28, 2026
David-Araripe
approved these changes
Jan 29, 2026
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Inline comments on lines 48-49 of
src/core/vdw_rules.hincorrectly stated "eps" when the variablesqrt_eps_ijrepresentssqrt(eps_i * eps_j).Changes
// eps * R^12 * r^-12→// sqrt(eps_i * eps_j) * R^12 * r^-12// 2 * eps * R^6 * r^-6→// 2 * sqrt(eps_i * eps_j) * R^6 * r^-6The variable
sqrt_eps_ij = sqrt_eps_i * sqrt_eps_jequalssqrt(eps_i * eps_j), noteps_ij. Comments now match implementation.💬 We'd love your input! Share your thoughts on Copilot coding agent in our 2 minute survey.