[gpaw-users] [gpaw-developers] Basis sets for new setups

[Peter Klüpfel]

Hi Ask,

thanks for the advice.

I got it working by replacing SetupData with HGHSetupData in your 
example, but maybe this was just necessary as my GPAW version is not 
up-to-date.

regards
    Peter

On 04/26/2013 12:52 PM, Ask Hjorth Larsen wrote:
> Hi Peter
>
> (Let's keep all communication on the list, cc'ed).
>
> 2013/4/25 Peter Klüpfel <peter.kluepfel at gmail.com>:
>> Hi Ask,
>>
>> sorry for bothering you, but I think you are just the most competent person
>> on this field and it is just so much easier asking you compared to digging
>> through the HGH code:
>>
>> I am trying to create very simple PP of HGH type (just one non-local
>> projector, quadratic local potential within cutoff radius) for time
>> dependent calculations. I remember that you worked on the HGH PPs a while
>> ago.
>>
>> First thing that came to my mind is to directly adjust the hgh_parameters.py
>> file, but I guess there is a more elegant way to derive a class or create an
>> instance of such HGH setup in a python script directly.
>>
>> Do you have any ideas or examples how to do this?
>>
>> cheers
>>     Peter
>>
>>
>
> Right, the correct way is to import some files and specify one's own.
> There's approximately one class too much involved in this due to
> various technicalities, but this is how:
>
> from gpaw.hgh import HGHParameterSet
> from gpaw.setup_data import SetupData
>
> parameters = HGHParameterSet(....) # see comments in hgh.py
> s = SetupData(parameters)
> calc = GPAW(setups={species: s})
>
> There's a slightly rudimentary plot function somewhere in the hgh
> module as well.
>
> Regards
> Ask
>