Yambo Community Forum

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

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

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

Dear Daniele Varsano:
Thanks for your replay, I really need an example script to deal with the transition dipole moment, could you share one? Many thanks!

Bests

Nannan Luo

Dear Nannan Luo,
Here it goes a simple python script:

*Short explanation:
Read the dipole variable i<v|r|c> and <v|P|c>.
The dipole variable has 4 indexes that are:
1: Valence index from 1 to Nv (python index start from 0)
2: Conduction index from 0 to Nc (0 is the first conduction band up to the last calculated)
3: Direction 0,1,2 --> x,y,z
4. 0/1. real and imaginary part

In this example the ndb.dip_iR_and_P_fragment_1 file contains just 2 valences and 2 conduction bands.
next, it prints the dipoles and modulus. Finally some operation among dipole components you can ignore.

Best,
Daniele

Dear Daniele,
Is this scripts for dipole moment from IP instead of BSE results?

Thanks!

Shudong

Dear Shudong,
the script reads the dipole databases (ndb.dip_iR_and_P_fragment_*), i.e.
q.<v|r|c>
These are needed both in the IP response function and for the BSE spectra.

Best,
Daniele

Thanks Daniele. The unit of the matrix elements here is atomic unit or IS?

Thanks!

SD

Dear Shudong,
all the internal units are in atomic units.

Best,
Daniele

Dear Daniele,
I need the transition dipoles including e-h pairs, e.g. the excitionic effect. How could I obtain it since in the SAVE directory, the file ndb.BS_diago_Q01 is very huge and the BS matrix are not
in the format of matrix.

Thanks!

SD