Jonathon Misiewicz
Jonathon Misiewicz
> After rebase, `cookbook-manual-fd-hess-grad` and `cookbook-manual-fd-hess-energy` fail due to `set_frequencies` missing. Is there something I should replace those with? I don't see an alternative recommended in the deprecation notice. No....
Not a fluke, but not your fault either. Ask again when [Lori's patch](https://github.com/psi4/psi4/pull/2815) is merged in.
Let me be more explicit about why I find the "multi-fragment optimizations" section confusing. * The first sentence talks about "the metric for connecting atoms" without explaining what "connecting atoms"...
I'd like @loriab's opinion before discussing this one, since there's still some `dfocc` to merge in.
The diff if anybody needs this fixed _right now_ is ``` diff --git a/include/libint2/engine.impl.h b/include/libint2/engine.impl.h index a1ee9c1c..353c0cd3 100644 --- a/include/libint2/engine.impl.h +++ b/include/libint2/engine.impl.h @@ -1054,7 +1054,6 @@ __libint2_engine_inline void Engine::compute_primdata(Libint_t& primdata,...
I stand corrected. I can get _10_ decimal places of agreement, and Mathematica breaks when I tell it to do the numerical integral tightly enough to check further. L2 is...
"This means the reference state is not stable." In other words, the SCF solver landed on an excited state, but our algorithm is designed to work only on local minima....
> Isn't the purpose of the integral factory that one does not return the ptr to the specific integral class? Do we want to change the other integral types in...