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.

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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.


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/
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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!

Bests!

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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Re: Optical matrix elements

Postby Daniele Varsano » Thu Aug 22, 2019 9:44 am

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
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/
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Re: Optical matrix elements

Postby luonn » Tue Aug 27, 2019 6:12 am

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
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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Re: Optical matrix elements

Postby Daniele Varsano » Tue Aug 27, 2019 12:19 pm

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
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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/
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Re: Optical matrix elements

Postby sdwang » Thu Sep 12, 2019 4:03 am

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

Thanks!

Shudong
S. D. Wang
IMU,HOHHOT,CHINA
E-mail: sdwang@imu.edu.cn
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Re: Optical matrix elements

Postby Daniele Varsano » Fri Sep 13, 2019 9:04 am

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
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/
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Re: Optical matrix elements

Postby sdwang » Wed Sep 18, 2019 8:33 am

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

Thanks!

SD
S. D. Wang
IMU,HOHHOT,CHINA
E-mail: sdwang@imu.edu.cn
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Re: Optical matrix elements

Postby Daniele Varsano » Wed Sep 18, 2019 8:47 am

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

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/
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Re: Optical matrix elements

Postby sdwang » Wed Sep 18, 2019 10:41 am

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
S. D. Wang
IMU,HOHHOT,CHINA
E-mail: sdwang@imu.edu.cn
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Posts: 209
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