Fix comment: short-range HF coefficient is alpha + beta, not alpha - beta #48
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Changed 'alpha - beta' to 'alpha + beta' in the comment describing the short-range HF coefficient. For LCWPBE with alpha=1 and beta=-1, only the long-range (erf) part is kept, which means short-range = alpha + beta = 1 + (-1) = 0. Co-authored-by: wavefunction91 <6208701+wavefunction91@users.noreply.github.com>
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[WIP] Fix erroneous comment for beta parameter in functional
Fix comment: short-range HF coefficient is alpha + beta, not alpha - beta
Jan 15, 2026
wavefunction91
approved these changes
Jan 15, 2026
evaleev
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Jan 16, 2026
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The comment describing the
betaparameter inHybCoeffsincorrectly stated that the short-range HF coefficient isalpha - beta. This contradicts the libxc notation and actual functional behavior.For LCWPBE (alpha=1.0, beta=-1.0), only long-range HF exchange is retained:
Changes
include/exchcxx/xc_functional.hppline 69 to correctly statealpha + betaOriginal prompt
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