[CP2K:2326] dielectric constant

[Juerg Hutter]

Hi
>
> Dear CP2K Users,
>
> I am a new user of CP2K and I have a question considering the linear
> response functions.
> Is it possiple to calculate the electronic dielectric function within
> a simple random phase approximation ? If yes what do I have to specify
> in the Input file.
>
This property is not implemented.


> If the RPA-dielectric function is not accessible, is it possible to
> calculate the matrix elemants <psi_i | nabla | ps_j> of the
> eigenfunctions psi_i in order to calculate the dielectric function
> externaly ?
There is an integral routine to calculate <a|nabla|b> where a and b
are primitive Gaussians. From this matrix it is simple to calculate
and print out the quantity you are looking for. However, you have to 
add it to the program.

regards

Juerg

>
> Thanks in advance for your answers,
> Roman
> >
>