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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
changed the title
Add DOS output
Add ElectronicDOS and XASSpectra properties
Apr 15, 2024
@ndaelman-hu
We have to add the
ElectronicDOS
andXASSpectra
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
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