The oscillator strength and the imaginary part

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Quxiao
Posts: 23
Joined: Fri Mar 26, 2021 11:27 am

Re: The oscillator strength and the imaginary part

Post by Quxiao » Mon Jul 05, 2021 9:36 am

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
Quxiao in BIT,calculate the exciton

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Daniele Varsano
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Re: The oscillator strength and the imaginary part

Post by Daniele Varsano » Mon Jul 05, 2021 9:52 am

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
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Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

Quxiao
Posts: 23
Joined: Fri Mar 26, 2021 11:27 am

Re: The oscillator strength and the imaginary part

Post by Quxiao » Wed Jul 07, 2021 9:59 am

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
Quxiao in BIT,calculate the exciton

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Daniele Varsano
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Re: The oscillator strength and the imaginary part

Post by Daniele Varsano » Wed Jul 07, 2021 10:54 am

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
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

Xiaoming Wang
Posts: 67
Joined: Fri Dec 18, 2020 7:14 am

Re: The oscillator strength and the imaginary part

Post by Xiaoming Wang » Tue Aug 10, 2021 4:32 pm

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
Xiaoming Wang
The University of Toledo

Quxiao
Posts: 23
Joined: Fri Mar 26, 2021 11:27 am

Re: The oscillator strength and the imaginary part

Post by Quxiao » Wed Sep 08, 2021 12:32 pm

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
Quxiao in BIT,calculate the exciton

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