[CP2K-user] [CP2K:20346] Re: D3_EXCLUDE_KIND notation

[Marcella Iannuzzi]

Hello Sam,

The required index is the order of appearance in the coordinates' list.
Regards
Marcella

On Tuesday, June 18, 2024 at 12:08:10 AM UTC+2 varn... at gmail.com wrote:

> Hello,
>
> I have a very simple question about the D3_EXCLUDE_KIND method.
>
> In the system definition, the KINDS are specified using elements symbols, 
> e.g. H, O, Au and so forth. However, D3_EXCLUDE_KIND is asking for 
> integers. Are the integers simply determined based on the order you specify 
> in KIND? Are they indexed from 0 or from 1? Or is it the element number? 
> (e.g. H corresponds to 1 and O corresponds to 8).
>
> Thank you for the help!
>
> Best,
> Sam
>

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