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Add PhononDos.get_last_peak() #3525

Merged
merged 2 commits into from
Dec 19, 2023
Merged

Add PhononDos.get_last_peak() #3525

merged 2 commits into from
Dec 19, 2023

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janosh
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@janosh janosh commented Dec 19, 2023

New method to find the last peak in the phonon DOS defined as the highest frequency with a DOS value at least threshold * height of the overall highest DOS peak. In case no peaks are high enough to match, the threshold is reset to half the height of the second-highest peak.

A peak is any local maximum of the DOS as a function of frequency. Use dos.get_interpolated_value(peak_freq) to get density at peak_freq.

8f6315d add PhononDos.get_last_peak()
e3b4794 add TestPhononDos.test_get_last_peak

@janosh janosh added enhancement A new feature or improvement to an existing one phonon Lattice vibrations labels Dec 19, 2023
@janosh janosh enabled auto-merge (squash) December 19, 2023 00:41
@janosh janosh merged commit b29a0a6 into master Dec 19, 2023
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@janosh janosh deleted the ph-dos-get_last_peak branch December 19, 2023 00:58
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