RPA calculation

[samaneh]

Dear Developers,
I've calculated the dielectric spectrum using GW+RPA.
But how can I find the related transitions
(e.g. the main contribution for this peak is from which band to another one)
for each peak in the spectrum ?
Thank you in advance

[Daniele Varsano]

Dear Samaneh,
if you did the calculation in reciprocal space, there is not access to this information.
Contrary if you did the RPA+GW calculation in transition space (e.g. as BSE including only the exchange in the kernel), you need to
1) diagonalize your matrix BSSMod="d" adding in your input the variable WRbsWF.
Once you have diagonalized you matrix you can inspect the sorted eigenvalues by using ypp:
2)

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ypp -e s

Individuate in the output the index of the excitations you want to look at the contribution.
3)

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ypp -e a

will generate an input file where you specify the excitation index.
4)

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ypp

will give you the main peak contribution.


Best,
Daniele