Optical matrix elements

Deals with issues related to computation of optical spectra, in RPA (-o c) or by solving the Bethe-Salpeter equation (-o b). Includes local field effects, excitons, etc.

Moderators: Davide Sangalli, andrea marini, Conor Hogan, myrta gruning

Re: Optical matrix elements

Postby Daniele Varsano » Tue Nov 20, 2018 3:05 pm

Dear Zahra,
I'm sorry but you are using a very old version that is not supported anymore.
I really strongly suggest you update to a newer version. If you have a problem in compiling you can write to the forum to ask help.

I added the following lines in ./src/pol_function/DIPOLE_driver.F after the call

Sorry, but I do not have the old source with me so I cannot tell you what's going wrong.

Note that the dipoles are only calculated once if they are present in a database (now ndb.dip_iR_and_P and not ndb.dipoles anymore)
they are read and recalculated.

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

Postby luonn » Thu Aug 08, 2019 4:06 am

Dear Zahar:
Have you solved the problem regarding how to get the transition dipole moment when the calculation is conducted in a parallel run? Thanks a lot!


Nannan Luo
Nannan Luo
Low-Dimensional Materials and Devices Laboratory,
Tsinghua-Berkeley Shenzhen Institute (TBSI), Tsinghua University
C2-7, iPark, Nanshan district, Shenzhen, Guangdong province, China 518055
Tel: (+86)18811369291
E-mail: luo-nn@sz.tsinghua.edu.cn
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