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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Refactor the Fortran example #87

Closed bast closed 5 years ago

bast commented 5 years ago

Now it's a bit easier to read and follow.
Less code repetition.
Computed results are actually compared with reference data.
This was done in preparation of C/C++ examples.
Ready to go.

bast commented 5 years ago

@ilfreddy once this is in, this will provide a hopefully good starting point for our discussion. Please have a look at the new example and our goal should be to come up with a C(++) example.

codecov-io commented 5 years ago

Codecov Report

Merging #87 into master will not change coverage. The diff coverage is n/a.

@@           Coverage Diff           @@
##           master      #87   +/-   ##
=======================================
  Coverage   44.97%   44.97%           
=======================================
  Files          78       78           
  Lines        1839     1839           
=======================================
  Hits          827      827           
  Misses       1012     1012

Continue to review full report at Codecov.

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bast commented 5 years ago

Please also @simensr and @ringholm have a look - this is based on the discussion this morning.

ringholm commented 5 years ago

Thanks - I looked at it: Is it correct that your work here took an existing example of how to connect to f90 interface routines in xcfun and made it cleaner/easier to understand?

bast commented 5 years ago

Hopefully it is easier to understand - you are the judges now :-)

ringholm commented 5 years ago

It looks nice and clear to read, it's just that I don't understand all of it now. But I bet I would if was going to sit down and learn this properly from scratch.

simensr commented 5 years ago

I have now looked, and made my comments orally to @bast, who has reluctantly but efficiently updated this MR - thanks;-)

bast commented 5 years ago

Thanks Luca and others - I will soon address the comments and append to this PR. After that, I recommend to merge and to send suggestions as follow-up PRs.

ilfreddy commented 5 years ago

I have approved it, but it seems I don't have permission to merge it.

bast commented 5 years ago

Thanks again for very good comments!