Add ADMM basis sets
pierre-24 opened this issue · 0 comments
pierre-24 commented
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?