[CP2K-user] [CP2K:17170] TDDFPT: origin of the {x, y, z} components

[Anna Hehn]

Dear Victor,

you can define the reference using the REFERENCE keyword in the same
section, default is the center of mass.

Best regards,

Anna

Am Di., 14. Juni 2022 um 23:39 Uhr schrieb Victor Volkov <
volkovskr at gmail.com>:

> Dear members:
> good evening/morning.
>
> I wish to ask: when CP2K is instructed to compute electronic transitions
> for a super-cell under periodic boundary conditions
>
>          State    Excitation        Transition dipole (a.u.)
>  Oscillator
>          number   energy (eV)       x           y           z     strength
> (a.u.)
>
>  ------------------------------------------------------------------------
>  TDDFPT|      5       1.89410  -3.3184E-05 -5.1117E-05 -6.2101E-05
> 3.51316E-10
> ...
>
> should one considers
> {0,0,0}
> to be the default origin
> for the printed x, y and z components of each vector?
>
> Thank you.
> Victor
>
>
>
>
>
>
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