Dear Yambo Community Forum
I am using ypp -e a to generate the exciton oscillator weights in terms of single particle contributions, following the tutorial here: http://www.yambo-code.org/wiki/index.ph ... e_excitons
Is it possible to generate the relative phases of the weights as well as their moduli squared?
With best wishes,
Alan
Exciton wavefunction phases
Moderators: Davide Sangalli, andrea marini, Daniele Varsano
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Exciton wavefunction phases
Alan Bowman
University of Cambridge
University of Cambridge
- Daniele Varsano
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Re: Exciton wavefunction phases
Dear Alan,
the transition weight are calculated in
./ypp/excitons/excitons_amplitudes.F
as you can see it is defined as the module square: |A(eh)_lambda|^2
by changing that lines of code you can plot separately the real and imaginary part.
Best,
Daniele
the transition weight are calculated in
./ypp/excitons/excitons_amplitudes.F
Code: Select all
77 do neh = 1,BS_H_dim
....
89 do i_l=BS_E_degs(i_l_grp),BS_E_degs(i_l_grp)+n_lambda_deg-1
90 A_weight(neh)=A_weight(neh)+BS_mat(neh,i_l)*conjg(BS_mat(neh,i_l))*dip_factor
91 enddo
by changing that lines of code you can plot separately the real and imaginary part.
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/
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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- Posts: 71
- Joined: Sat Jun 06, 2020 10:43 am
Re: Exciton wavefunction phases
Dear all,
I would like to plot the exciton wave function in real space taking into account also the phase, so not the modulus square of the wave function.
What part of the code should I modify?
Best,
Davide Romanin
I would like to plot the exciton wave function in real space taking into account also the phase, so not the modulus square of the wave function.
What part of the code should I modify?
Best,
Davide Romanin
-----------------------------------------------------
Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau
Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau
- Daniele Varsano
- Posts: 3838
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: Exciton wavefunction phases
Dear Davide,
in ypp/excitons/excitons_WFs.F
here the modulus square is done. You can modify it by looking at the real and imaginary parts.
If I'm not wrong, anyway the phase is rather arbitrary coming from the phase associated to the KS wfs so from the ground state diagonaliation.
Best,
Daniele
in ypp/excitons/excitons_WFs.F
Code: Select all
272 !
273 v2plot(ir) = v2plot(ir)+abs(wf_)**2
274 !
If I'm not wrong, anyway the phase is rather arbitrary coming from the phase associated to the KS wfs so from the ground state diagonaliation.
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/
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/
-
- Posts: 71
- Joined: Sat Jun 06, 2020 10:43 am
Re: Exciton wavefunction phases
Dear Daniele,
Thank you for your answer!
Best,
Davide
Thank you for your answer!
Best,
Davide
-----------------------------------------------------
Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau
Assistant Professor
Polytech - Paris-Saclay University
C2N, CNRS
10 Bd Thomas Gobert
91120 Palaiseau