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Add PhononDos.mae() and PhononBandStructure.has_imaginary_gamma_freq() methods #3520

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merged 7 commits into from
Dec 16, 2023

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janosh
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@janosh janosh commented Dec 16, 2023

@JaGeo Would be great to get your review on this, esp. the new PhononDos.mae() and PhononBandStructure.has_imaginary_gamma_freq() methods.

@janosh janosh added enhancement A new feature or improvement to an existing one phonon Lattice vibrations labels Dec 16, 2023
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JaGeo commented Dec 16, 2023

Have you checked the tolerance in detail? I think it might be very tight. Similar for the overall tolerance

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janosh commented Dec 16, 2023

I just copied the tol=1e-5 from the existing has_imaginary_freq method but use tol=1e-3 in my own analysis. Should we increase to tol=1e-3 by default?

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JaGeo commented Dec 16, 2023

I just copied the tol=1e-5 from the existing has_imaginary_freq method but use tol=1e-3 in my own analysis. Should we increase to tol=1e-3 by default?

Yes, this would be great!

I haven't spotted anything else when reading the pull-request. However, I haven't tested it in detail.

@janosh janosh enabled auto-merge (squash) December 16, 2023 19:44
@janosh janosh merged commit b45666b into master Dec 16, 2023
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@janosh janosh deleted the ph-dos-mae-bs-gamma-imag branch December 16, 2023 19:58
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2 participants