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

[Ask Hjorth Larsen]

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