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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Change XCFUN_ACCURATE_PBEX_MU -> XCFUN_REF_PBEX_MU #75

Closed stigrj closed 6 years ago

stigrj commented 6 years ago

It seems the XCFUN_ACCURATE_PBEX_MU parameter that can be activated in src/config.hpp is never used in the code and should be replaced by XCFUN_REF_PBEX_MU. At least the latter triggers the change I'm looking for when comparing with libxc.

How Has This Been Tested?

Helium energy:

(#define XCFUN_ACCURATE_PBEX_MU triggers nothing at all, since it does not appear in the source code)

Status

codecov-io commented 6 years ago

Codecov Report

Merging #75 into master will not change coverage. The diff coverage is n/a.

Impacted file tree graph

@@           Coverage Diff           @@
##           master      #75   +/-   ##
=======================================
  Coverage   43.99%   43.99%           
=======================================
  Files          78       78           
  Lines        1839     1839           
=======================================
  Hits          809      809           
  Misses       1030     1030

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bast commented 6 years ago

Thanks a lot!