[Octopus-users] Time propagation - 3 PolarizationDirections in 1 run

[Alberto Castro]

Hi,

To automatize this kind of run series, I think (personal opinion,
others might differ) that it is better to create a little shell
script. The %CalculationMode block feature is apparently very useful
for the people doing transport calculations (still quite a
experimental feature of octopus), but I doubt that it is so useful in
other cases.

In any case, if you want to do a casida calculation, it has nothing to
do with the axis, and with the TDPolarizationDirection. There are no
td runs in casida mode. You have to decide if you want to do linear
response calculations in casida mode, or in td mode, and in this last
case you can worry about the axis (and no need to put an "unocc"
step).

Cheers, Al.

2010/3/25 Eduardo Pompilio da Silva <edu.pompilio at googlemail.com>:
> Dear Octopus users,
>
> when running a CASIDA calculation it is possible to write the input file in
> such a way
> %CalculationMode
>      gs | unocc | casida
>     "dir1" | "dir2" | "dir 3"
>      1 | 2| 3
> %
>
> that one single input file is sufficient to execute these 3 steps one after
> the other.
>
> Since I am interested in a time propagation for all 3 axes, normally I have
> to write 3 inp files
> with TDPolarizationDirection = 1, 2 and 3.
> The question is, is there a way to specifiy the input file for a time
> propagation in order to perform all the 3
> polarization directions in one run?
> Thank you in advance for your help.
>
> _______________________________________________
> Octopus-users mailing list
> Octopus-users at tddft.org
> http://www.tddft.org/mailman/listinfo/octopus-users
>
>



-- 
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Dr. Alberto Castro

Instituto de Biocomputación y Física de Sistemas Complejos (BIFI),
Edificion I+D,
Mariano Esquilor s/n,
50018 Zaragoza, España.

Tel:   +34 976761000 (extension 5411)
Fax:   +34 976762990
skype: alberto_c_barrigon
email: acastro at bifi.es
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