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evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics
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Build Libint2 with angular momentum of 10 #250

Closed JoshRackers closed 4 months ago

JoshRackers commented 2 years ago

Is it possible to build Libint2 with angular momentum greater than 7? It currently throws an error saying "Are you sure you know what you're doing?". I have density fitting basis set with very high angular momentum I'd like to test.

PhillCli commented 1 year ago

@JoshRackers you might find this helpful.

I've pushed a change to my-fork that changes configure.ac ERRORs with WARNs, which should allow configuring libint tarball with MAX_AM greater than 7. commit patch

JoshRackers commented 1 year ago

Fantastic- thanks!

evaleev commented 4 months ago

the hardwired limit was increased via https://github.com/evaleev/libint/commit/833ba3742ac73e2b4621759f07cccff1f602d4b1 in 2.8.0 , but L>10 will be usable only once #281 is merged