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dftlibs / xcfun

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
https://dftlibs.org/xcfun/
Mozilla Public License 2.0
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Fix description of comment of XCFUN_REF_PBEX_MU #164

Closed susilehtola closed 1 year ago

susilehtola commented 2 years ago

By default, XCFun employs a non-standard value for mu in PBE exchange. The comment in config.hpp for XCFUN_REF_PBEX_MU is incorrect; this PR fixes that issue.

codecov-commenter commented 2 years ago

Codecov Report

Merging #164 (acb64b3) into master (6c82faa) will not change coverage. The diff coverage is n/a.

@@           Coverage Diff           @@
##           master     #164   +/-   ##
=======================================
  Coverage   50.40%   50.40%           
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  Files          89       89           
  Lines        2335     2335           
=======================================
  Hits         1177     1177           
  Misses       1158     1158
Impacted Files Coverage Δ
src/config.hpp 0.00% <ø> (ø)

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susilehtola commented 2 years ago

I'd also like to point out that XCFun stands pretty alone in using a non-standard value for mu.

Moreover, the paper gives an explicit approximate value for mu that differs from the default value in the last decimal.

Ideally, XCFun should switch over to the standard value of mu for PBE exchange; see also #163 for further discussion

bast commented 1 year ago

Just found this PR which I forgot to follow-up on. I will "update with rebase" so that this can be merged but if this fails, then I will make sure this commit gets in somehow.