[CP2K:5058] Re: Implementing new functionals

Ralph Koitz ralph... at gmail.com
Wed Mar 12 08:45:43 UTC 2014


Starting from an up-to-date cp2k source tree, you'd have to make a few
modifications to xc_b97.F.
First, add your parameter values as a new array and give it a name like the
other two that are already there (~line 54).
You will also need to give your parameter set a number, ~line 602 in
input_constants.F, and "USE" that in xc_b97.F (~line 28).

Then you can go through xc_b97.F, searching for all occurrences of
"xc_b97_orig", and add appropriate "CASE" instructions for your own
parametrization. Mostly it should be enough to copy-paste and switch out
the variable names, and perhaps the lit. reference.

Finally, in order to make your parametrization available from the input
file, you will need to appropriately modify lines 580--584 ininput_cp2k_xc.F,
simply adding one more element to the enum_* arrays and adapting the
"description". (also "USE" the new input constant at the beginning of the

I hope that's all. Then recompile and hope for the best :)


On Tue, Mar 11, 2014 at 7:41 PM, August Melcher <august... at gmail.com>wrote:

> Thanks for the help, but I am still confused about how to add a new
> parameterization for the BECKE97 functional. You said I am supposed to
> follow the lead from other parameterizations, so I assume that means I
> should look at the files where the functional is parameterized and base it
> off of those. However I am not sure where to find these files and how to
> make sure that once I have created the new parameterization file the input
> file can recognize it. Can I specify a file path after PARAMETERIZATION?
> On Tuesday, March 4, 2014 12:30:36 PM UTC-8, August Melcher wrote:
>> Hello,
>> I would like to implement the ωB97X-V functional as presented in this
>> paper: http://www.ncbi.nlm.nih.gov/pubmed/24430168
>> I am relatively new to CP2K so I apologize if this is a trivial question,
>> but would someone mind assisting me in implementing this functional?
>> Thanks,
>> August
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