search

evaleev / libint

Libint: high-performance library for computing Gaussian integrals in quantum mechanics
Other
218 stars 96 forks source link

minor text fixes #286

Closed loriab closed 7 months ago

loriab commented 7 months ago

Fix a couple typos and correct set_solid_harmonics_ordering advice after new comment in #285 initialize.h

loriab commented 7 months ago

fwiw, Psi4 has been using set_sho after initialize for months https://github.com/psi4/psi4/blob/master/psi4/src/core.cc#L1060-L1068 without problems. gtk that's not advised; I'll switch it around.

evaleev commented 7 months ago

fwiw, Psi4 has been using set_sho after initialize for months https://github.com/psi4/psi4/blob/master/psi4/src/core.cc#L1060-L1068 without problems. gtk that's not advised; I'll switch it around.

as long as it's immediately after it's fine ... but it's easier in the dox to say before ... passing as an arg to initialize would be best, of course, but I understand the python issues (would giving verbose argument a stronger type solve that issue?)