Page 1 of 1
Exciton wavefunction phases
Posted: Mon Aug 24, 2020 12:49 pm
by arb83@cam.ac.uk
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
Re: Exciton wavefunction phases
Posted: Tue Aug 25, 2020 5:00 pm
by Daniele Varsano
Dear Alan,
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
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
Re: Exciton wavefunction phases
Posted: Tue Mar 08, 2022 6:58 pm
by DavidPolito93
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
Re: Exciton wavefunction phases
Posted: Wed Mar 09, 2022 11:41 am
by Daniele Varsano
Dear Davide,
in ypp/excitons/excitons_WFs.F
Code: Select all
272 !
273 v2plot(ir) = v2plot(ir)+abs(wf_)**2
274 !
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
Re: Exciton wavefunction phases
Posted: Mon Mar 21, 2022 12:14 pm
by DavidPolito93
Dear Daniele,
Thank you for your answer!
Best,
Davide