[Feature Request]: Return frequencies in phonon calculations

[Andrew-S-Rosen]

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Problem

Currently, the PhononCalc does not return the frequencies, even though this is very useful information. I propose storing this in the output. Note that the weights need to be stored since some of the frequencies will have 0 weight.

This can be easily done as follows:

dos_dict = phonon.auto_total_dos()
frequencies = dos_dict["frequency_points"]
weights = dos_dict["total_dos"]

Proposed Solution

See above.

Alternatives

No response

Code of Conduct

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[shyuep]

I support this. @rul048 pls add.

[rul048]

Thanks for the suggestion. In the current PhononCalc, we already call phonon.auto_total_dos() and allow users to save and check the density of states information in a user-specified file when write_total_dos is enabled. But I can modify it so that PhononCalc stores the frequency and weights of the total phonon DOS along with the existing thermodynamic properties in the result dictionary.