[CP2K:4822] Re: How many DFT functionals are available in CP2K?
mba... at gmx.net
Sun Dec 15 13:25:13 CET 2013
On Sun, Dec 15, 2013 at 01:50:16PM +0200, Huan Wang wrote:
> Thanks for your reply. Is that means the functional which do not have
> keywords could not use directly and needs to compile?
1. Check the regtests, a lot of functionals are composite and need a
more eleborate definition, but can be expressed in the input (like
2. You can use LibXC and access (most of) its functionals, there are
also examples in the regtests for this.
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