Can I output the Dipole/momentum matrix elements

Run-time issues concerning Yambo that are not covered in the above forums.

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Can I output the Dipole/momentum matrix elements

Post by lyzhao » Thu May 14, 2020 10:22 am

Dear all,
Can I output the Dipole/momentum matrix elements?
or Could you tell me which source.code.file calculate the dipole/momentum matrix elements?

Best regards.
Youzhao Lan
Youzhao Lan
Department of Chemistry,College of Chemistry and Life Sciences,
Zhejiang Normal University,
Jinhua, Zhejiang,
321004, China.

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Daniele Varsano
Posts: 2610
Joined: Tue Mar 17, 2009 2:23 pm

Re: Can I output the Dipole/momentum matrix elements

Post by Daniele Varsano » Thu May 14, 2020 10:43 am

Dear Youzhao,
please sign your posts with your affiliation, this is a rule of the forum and you can fill your signature once for all in your user profile.

Please have a look to this thread:
there you can find some info on how to write them on disk inserting few lines in the code or read them from the database (ndb.dipoles) with a python script.
Actually the thread is quite old and maybe something can have changed since them, find here in attachment a script that should work, of course, you would need to modify to point to your databases and select the elements you need.

Inside there is an example, anyway, the vectors are organized as follow:
float DIP_iR_k_0001_spin_0001(valence_index, conduction_index, spatial direction, real/imag part)

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Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale

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