search

dftlibs / xcfun

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
https://dftlibs.org/xcfun/
Mozilla Public License 2.0
58 stars 32 forks source link

Extended kernel example with more examples and more extensive comments. #76

Closed danielhfriese closed 6 years ago

danielhfriese commented 6 years ago

Description

The Fortran test example has been extended to both a higher order and more different functionalities.

Motivation and Context

In my opinion this makes it easier for users to become familiar with the way, XCFun works.

How Has This Been Tested?

The test cases in this file have not been changed. There are no further tests that could produce error messages, just some examples which show how the code is working for uses apart from the ones outlined so far.

bast commented 6 years ago

Thanks a lot for contributing this!

robertodr commented 6 years ago

@bast good to merge when the typo is fixed. The errors in testing are due to a stale Pipfile.lock on macOS and are unrelated to the contents of the pull request. Thanks @danielhfriese!

danielhfriese commented 6 years ago

I have fixed the typo.

bast commented 6 years ago

Thank you!