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Re: The oscillator strength and the imaginary part

Posted: Mon Jul 05, 2021 9:36 am
by Quxiao
Dear Daniele:
Thanks for your patience!
I just want to know the |<e|D|h>|^2,the combination of one dipole elements,could I get that value from the outfile of yambo?
I need the dipole which is composed of electron-hole pair to analyze my system.
I think that the |Acv|^2 as weight could be obtained,so the dipole|<e|D|h>|^2 should also could be printed,is it?
how can I got the value of the dipole element or the square of modules of transition matrix elements of each electron-hole pairs?
That is very important for me to analyze the exciton properties in my system,please give me more help.
Everything goes well with your work!
Best wishes!
Quxiao
BIT

Re: The oscillator strength and the imaginary part

Posted: Mon Jul 05, 2021 9:52 am
by Daniele Varsano
Dera Quxiao,
you can read them form the ndb.dipoles* databases.
Here, an example python script to extract them. Of course you need to adapt to your needs.

Otherwise the easiest way use the yambo-py utility.
You can have a look to this post on how to use it:
viewtopic.php?f=15&t=1889&p=9564&hilit=python#p9564


Best,
Daniele

Re: The oscillator strength and the imaginary part

Posted: Wed Jul 07, 2021 9:59 am
by Quxiao
Dear Daniele:
Thanks very much for your help
I use the script written by palful to get the dipole elements because that is easy to learn.
However I use the yambo4.4.1,so the filename is ndb.dip_iR_and_P(not the ndb.dipoles)
I got the dipole elements,however that is complex number,which is beyond my expectation.
Besides,in the o-3D_BSE.exc_qpt1_weights_at_14,I get the Acv(Band_V=15,Band_C =17)is not zero,but the dipole elements<15|D|17> is 0j which printed by the script
Now,firstly.I would use your script to get the dipole elements again.Then I think that edition maybe a reason for that ,so I need to use the yambo5.0,is it?
Thanks for your kindness!

BIT
QUxiao

Re: The oscillator strength and the imaginary part

Posted: Wed Jul 07, 2021 10:54 am
by Daniele Varsano
Dear Quixiao,
however that is complex number,which is beyond my expectation.
wfs are complex so dipole moments are.
Besides,in the o-3D_BSE.exc_qpt1_weights_at_14,I get the Acv(Band_V=15,Band_C =17)is not zero,but the dipole elements<15|D|17> is 0j which printed by the script
Acv are the eigenvector of the BSE and they are not related with the dipoles.
Then I think that edition maybe a reason for that ,so I need to use the yambo5.0,is it?
In any case I suggest you to use an updated version of the code.

Best,
Daniele

Re: The oscillator strength and the imaginary part

Posted: Tue Aug 10, 2021 4:32 pm
by Xiaoming Wang
Hi Quxiao,

You can print the transition dipole for each exciton with modifying the ypp/excitons/excitons_sort_and_report.F. viewtopic.php?f=9&t=1742&start=20

Best,
Xiaoming

Re: The oscillator strength and the imaginary part

Posted: Wed Sep 08, 2021 12:32 pm
by Quxiao
Dear xiaoming:
Thanks for your help,but I use the yambo4.4.1,so I find that ypp is not very satisfied with your script.
I am appreciate it for your kindness, and I will think how to solve that.
maybe refer to your script or change the yambo5.0.
Best Wishes
Quxiao
BIT