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Re: Optical matrix elements

PostPosted: Tue Nov 20, 2018 3:05 pm
by Daniele Varsano
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.


Best,
Daniele

Re: Optical matrix elements

PostPosted: Thu Aug 08, 2019 4:06 am
by luonn
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!

Bests!

Nannan Luo

Re: Optical matrix elements

PostPosted: Thu Aug 22, 2019 9:44 am
by Daniele Varsano
Dear Nannan Luo,
the most efficient way to print dipoles elements is by a python script to read the database. This is independent from the fact the dipoles have been calcualted by a serial or a parallel run. Let me know if you need an example script.
Best,
Daniele