pierre-24/cp2k-basis

Add ADMM basis sets

pierre-24 opened this issue · 0 comments

The Auxiliary Density Matrix Method (see, e.g., https://www.cp2k.org/exercises:2017_uzh_cp2k-tutorial:hybrid or https://www.cp2k.org/_media/events:2019_ghent:admm.pdf) is a good way to perform calculation with hybrid functionals, which a kind of important to get some properties right.

So it would be nice to add BASIS_ADMM_UZH and BASIS_ADMM_MOLOPT, which are, from what I can see, straightforward to parse (those are "just" normal basis sets).

HOWEVER, this also requires to change &KIND as well, since a BASIS_SET AUX_FIT xxx should also be provided. So ... How to integrate that to the front end?