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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 for spin-polarized VWN3; closes #132 #134

Closed bast closed 4 years ago

bast commented 4 years ago

Thanks to Zhenyu Zhu for reporting the problem and also suggesting the solution.

I have compared with the original paper and compared actual numbers against Libxc and now we reproduce Libxc.

I will now open issues in Dalton and LSDalton to check this there and refer to this PR and the issue.

codecov-commenter commented 4 years ago

Codecov Report

Merging #134 into master will increase coverage by 0.06%. The diff coverage is 0.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master     #134      +/-   ##
==========================================
+ Coverage   47.79%   47.86%   +0.06%     
==========================================
  Files          80       80              
  Lines        2111     2108       -3     
==========================================
  Hits         1009     1009              
+ Misses       1102     1099       -3
Impacted Files Coverage Δ
src/functionals/vwn.hpp 80.55% <0.00%> (+6.19%) :arrow_up:

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