How to change the interpolation of the data of the exciton

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Quxiao
Posts: 96
Joined: Fri Mar 26, 2021 11:27 am

How to change the interpolation of the data of the exciton

Post by Quxiao » Thu Feb 23, 2023 1:18 pm

Dear palful:
When I try to plot the weight of exciton,I konw I could change the distance between the high kpoints.
However,I found that the interpolation function is defined in excitondb.py, and it is SKW interpolation. So how do I adjust the density of this interpolation? I see some parameters, but I am not sure which is the relevant explanation?
Looking forward to your reply!
Best wishes
Quxiao
Quxiao in BIT,calculate the exciton

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amolina
Posts: 135
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Location: Valencia, Spain
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Re: How to change the interpolation of the data of the exciton

Post by amolina » Thu Feb 23, 2023 1:25 pm

Dear Quxiao,

The path of kpoints for the interpolation is defined in this way (hexagonal lattice):

path = Path([ [[ 0.0, 0.0, 0.0],'$\Gamma$'],
[[ 0.5, 0.0, 0.0],'M'],
[[1./3.,1./3., 0.0],'K'],
[[ 0.0, 0.0, 0.0],'$\Gamma$']], [npoints,npoints,npoints)] )

The number of points in each segment (npoints) define the density of the interpolation. You can increase until getting the desired density.

The variable path enters in the "interpolate" function of the class YamboExcitonDB.

Best,
Alejandro.
Alejandro Molina-Sánchez
Institute of Materials Science (ICMUV)
University of Valencia, Spain

Quxiao
Posts: 96
Joined: Fri Mar 26, 2021 11:27 am

Re: How to change the interpolation of the data of the exciton

Post by Quxiao » Thu Mar 09, 2023 3:55 am

Dear amolina:
Thanks a lot,it is very useful!
Best wishes!
Quxiao
Quxiao in BIT,calculate the exciton

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