[Octopus-users] casida linear response calculation

[Xavier Andrade]

Hi Kilian,

Yes, you are right, this tells octopus to run three times in different
modes. The second line is a label that is prefixed to the directories
generated in the runmode and the third line and specifies the order of
execution of the calculation modes (the 2nd and 3rd lines are optional). I
will add this to the documentation of that variable.

In any case I think is simpler to run just one mode per invocation, i.e.

CalculationMode=gs

run octopus, then

CalculationMode=unocc

and finally

CalculationMode=casida

.

Cheers,

Xavier


On Fri, 26 Oct 2007, Kilian Rambach wrote:

> Hi,
> I want to do a linear response calculation in order to get the excitation energies of my system.
> In the manual the file SHARE/testsuite/finite_systems_3d/10-casida.01-N2.inp is listed as an example.
>
> What does the block
> %CalculationMode
> gs | unocc | casida
> "ground_state_" |  "unocc_states_" | "lrtddft_"
> 1 | 2 | 3
> %
>
> in this file mean?
> I think the first line tells octopus to run three times with different CalculationmMdes, but what does
> especially the last line 1|2|3 mean?
>
> Unfortunately I couldn't find the description of the CalulationMode-block anywhere in the documentation.
>
> Thank's for an answer.
> Best regards
> Kilian
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