Closed loriab closed 4 years ago
- With
--enable-eri3-pure-sh
one can only use sph aux basis sets. `Without that flag, can one only use cart or can one use sph or cart?
can do either without.
- The C++11 interface isn't using vectorization now. Is that planned for the future?
"planned" in a loose sense. It would have to be Libint v3.
- Is it essential to use the templated
compute2
fns if you want to passShellPair
objects in?
It's the only place where shell-pair data can be fed at the moment, so yes. The amount of metaprogramming sans c++17 in the variadic compute()
method would be difficult to justify (assuming for the moment that the usual c++ rules governing where variadic param pack do not apply ... I'm not even sure where the defaultable ShellPair
args would go). What's the use case where the templated method is not convenient?
Thanks for the guidance -- I think Andy got passed the ShellPair/compute2 difficulty.
Hi, we're gathered to work on Libint2 and Psi4 again and have some questions.
--enable-eri3-pure-sh
one can only use sph aux basis sets. `Without that flag, can one only use cart or can one use sph or cart?compute2
fns if you want to passShellPair
objects in?Thanks for any guidance.