[CP2K-user] [CP2K:17174] TDDFPT: origin of the {x, y, z} components

[Victor Volkov]

Dear Anna:
good evening.
Excellent!!
Thank you very much.
With best regards,
:-)
Victor

On Wed, Jun 15, 2022 at 2:13 PM Anna Hehn <hehnanna at gmail.com> wrote:

> 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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