[CP2K:4822] Re: How many DFT functionals are available in CP2K?

Michael Banck mba... at gmx.net
Sun Dec 15 13:25:13 CET 2013


Hi,

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?

Two comments:

1. Check the regtests, a lot of functionals are composite and need a
more eleborate definition, but can be expressed in the input (like
hybrid/double-hybrid functions).

2. You can use LibXC and access (most of) its functionals, there are
also examples in the regtests for this.


Michael



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