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McMurchie-Davidson integrals for angular momentum #2483
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Apparently, gcc6 on CI does not like structured bindings? I thought C++17 was fully supported 😞 |
Yeah, if we're going to allow C++17 we should upgrade the minimum GCC to version 7 in our CI. |
Yeah, I would preallocate the E in the constructor and then simply fill it with zeroes in the compute pair function. |
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Looks super nice, too.
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ao12++; | ||
} | ||
for (auto& [l1, m1, n1, index1] : comps_am1) { |
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these two range based for loops should use const auto &
, as the loop variables are read-only
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Thanks for taking the time to do this - I think it's an excellent cleanup, and it also provides some very useful machinery for other OEI types. Kudos for the pytests - they will help us greatly as we continue to clean up the other integrals. LGTM!
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a few optional changes. lgtm!
I'll make the requested changes and squash-merge when CI passes. 👍 Thanks everyone for the reviews! |
Description
This PR refactors angular momentum integrals (
AngularMomentumInt
) using the McMurchie-Davidson scheme.It is the first PR of a series to replace most of the existing OS86 code with M-D (#2414). I've chosen the angular momentum integrals because they are really simple and only require the E matrix (Hermite-to-Cartesian conversion factors).
Todos
AngularMomentumInt
w/ M-D schemeQuestions
Checklist
Status