Lori A. Burns
Lori A. Burns
Update: this is rebased and fit to review. @behnle, thanks for the comments on eqn numbers. I've added doi to the lines locally, but now they're all entangled with separate...
Eq numbers removed, rebased, and fully tested locally. Ready for review again.
You're right, the handling of simint vec type is unsophisticated. The mention of `SIMINT_VECTOR` in psi4's cmake is as indication that if you set the var for psi4, then it'll...
there's more erd traces in `tests/erd/` and https://github.com/psi4/psi4/blob/cf0a0d80f5f35e9a2136253d6e476cf5a74b6145/tests/pytests/test_addons.py#L733-L738
> It appears that the current solidharmonics.cc is not used ANYWHERE in the Psi4 code. Somehow solidharmonics.cc is getting used, because changing it changes the integral ordering (link is to...
latest wording:
* I suspect that what Peter means by separate tests and docs is to issue two comments to the PR? I'm worried ppl will read the last and overlook the...
Well, good news is that the functional and the psi version are irrelevant. It's purely a particular geometry that you hit that's confusing the symmetry detection. And only when not...
It hits the troublesome geometry a couple optimization iterations in, so not guaranteed. But given that this error hasn't popped up for 10 years, micro-wiggle is a good bet. btw,...
Still broken; no spontaneous healing after molecule-handling changes.