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Add ElectronicDOS and XASSpectra properties #32

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JosePizarro3 opened this issue Apr 2, 2024 · 1 comment · Fixed by #54
Closed

Add ElectronicDOS and XASSpectra properties #32

JosePizarro3 opened this issue Apr 2, 2024 · 1 comment · Fixed by #54
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@JosePizarro3
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JosePizarro3 commented Apr 2, 2024

@ndaelman-hu

We have to add the ElectronicDOS and XASSpectra base class with the same functionalities as in the normalizers. Important links to the old schema:

Calculation old schema
Band structure normalizer
DOS normalizer
Spectra normalizer

@JosePizarro3 JosePizarro3 added new feature New feature or request sprint Issue associated with a sprint labels Apr 2, 2024
@JosePizarro3 JosePizarro3 self-assigned this Apr 2, 2024
@JosePizarro3
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Some thoughts on the DOS schema:

  • Merge DOS and Spectra into a base class named ElectronicSpectralProfile. I think it makes sense to define and even more upper-level class called SpectralProfile, thus ElectronicSpectralProfile(SpectralProfile) and all the properties will be ElectronicDensityOfStates(ElectronicSpectralProfile), XASSpectra(ElectronicSpectralProfile), EELSSpectra(ElectronicSpectralProfile), and so on. One example for a non-electronic spectral profile would be XRDPattern(SpectralProfile).
  • Define projected-DOS using refs to AtomsState/OrbitalsState.
  • Store max value, normalization factors, integrated values.

@JosePizarro3 JosePizarro3 changed the title Add DOS output Add ElectronicDOS and XASSpectra properties Apr 15, 2024
@JosePizarro3 JosePizarro3 linked a pull request Apr 18, 2024 that will close this issue
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