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FIX: Improve averaging of optical spectra #150

Merged
merged 4 commits into from
Oct 15, 2021
Merged

FIX: Improve averaging of optical spectra #150

merged 4 commits into from
Oct 15, 2021

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utf
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@utf utf commented Sep 10, 2021

Currently, optical properties (absorption, refractive index, loss, etc) are averaged using only the trace of the dielectric tensor. I've refactored the implementation to instead average the eigenvalues of the respective tensors. I think this should improve the averaged optical properties for non-orthogonal lattices, as these can contain off diagonal elements of the dielectric tensor.

The new implementation now does all the property calculations on the tensors and only averages at the last minute. I've also added support for extracting the full tensor, eigenvalues, and trace, rather than just averaged or not-averaged.

Note that I had to edit the test data for Ge. Strangely, this calculation has off diagonal dielectric components even though it is in the cubic space group... Perhaps the primitive cell is not aligned with the cartesian axes correctly.

@ajjackson does this look reasonable?

@utf utf merged commit c6b4bf8 into master Oct 15, 2021
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