nomad-coe / electronic-parsers / 26090687936

93%

develop: 93%

Build Type

Pull #335

github

Committed by ndaelman-hu

Commit Message

Fix incorrect units for BSE-calculated spectra

Both Exciting and OCEAN parsers were setting `intensities_units = 'F/m'`
for BSE-calculated absorption spectra. However, these parsers calculate
the macroscopic dielectric function ε(ω), which is dimensionless.

The confusion arose from conflating:
- Dielectric function/constant (dimensionless) - what BSE calculates
- Absolute permittivity (F/m units) - different quantity

Changes:
- Exciting: Set `intensities_units = 'dimensionless'` for epsilon spectra
- OCEAN: Set `intensities_units = 'dimensionless'` for absorption spectra
- Added comments clarifying the physical quantity being computed

Fixes #334
Related: nomad-coe/nomad-schema-plugin-run#24

Pull Request Pull Request #335: Fix incorrect units for BSE-calculated spectra

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36 existing lines in 2 files now uncovered.

36138 of 38908 relevant lines covered (92.88%)

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