The option "DipWeight" of ypp

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The option "DipWeight" of ypp

Post by xueshanxihua » Sun May 05, 2019 3:12 pm

Dear developers and users:

I'm trying to use the option "DipWeight" in ypp, which, as I understand , will further scale the k-space exciton wavefunction with the strength of dipole transitions. However, I got exactly the same result in exc_weight files with and without "DipWeight". It seems to be because the relevant codes are commented-out in excitons_amplitudes.F :

!if(l_weight_with_dipoles) then
! ikbz = BSS_eh_table(neh,1)
! iv = BSS_eh_table(neh,2)
! ic = BSS_eh_table(neh,3)
! i_spin= spin(BSS_eh_table(neh,:))
! dip_factor=conjg(DIP_projected(ic,iv,ikbz,i_spin))*DIP_projected(ic,iv,ikbz,i_spin)
!if(l_weight_with_dipoles.and.norm_>0._SP) A_weight=A_weight/norm_

If I uncomment these lines, I need to further declare the function "DIP_projected" and the variable "l_weight_with_dipoles". Can anyone tell me how to invoke the function "DIP_projected" and what type the variable "l_weight_with_dipoles" is?

Thanks very much~
Zeyu Jiang
Department of Physics, Applied Physics, and Astronomy
Rensselaer Polytechnic Institute
Troy, New York

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Daniele Varsano
Posts: 2374
Joined: Tue Mar 17, 2009 2:23 pm

Re: The option "DipWeight" of ypp

Post by Daniele Varsano » Sun May 05, 2019 3:42 pm

Dear Zeyu Jiang,
if it has been commented it is probably because there was something not properly debugged.
Anyway if you want to give a try:

DIP_projected can be taken from the module X_m, so you can add to the subroutine:
use X_m, ONLY:DIP_projected

l_weight_with_dipoles need to be defined as a logical:
logical :: l_weight_with_dipoles
and next ,
use parser_m, ONLY:parser
call parser('DipWeight',l_weight_with_dipoles)
to activate it.

Anyway, as I told you before, being a commented source, it is a feature that it is not debugged/tested/validated.


Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale

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