Preparing GaussianBasis for future AD uses #13
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@@ Coverage Diff @@
## main #13 +/- ##
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+ Coverage 80.86% 81.14% +0.28%
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Files 16 16
Lines 1500 1496 -4
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+ Hits 1213 1214 +1
+ Misses 287 282 -5
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bold, i like it |
gustavojra
reviewed
Jul 21, 2022
gustavojra
approved these changes
Jul 21, 2022
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These changes mostly deal with a few type declarations and preallocations so several of the functions are equipped to accept
Dualdata types when used with ForwardDiff.jl. Additionally, the functions defined in GaussianBasis which were used to work with theDualnumbers were removed so they can be later implemented with Fermi itself so the AD related functions can be more localized and easier to find. GaussianBasis no longer needs ForwardDiff as a dependency.