BSE and XANES metainfo

@ladinesa let's work on the parsers, metainfo and GUI directly on this super-issue. @lucamghi this is useful for you too, please keep an eye of this.

I'll divide a bit the workflow so we can use it to keep track of the smaller features:

  • Parsing and metainfo:
    • Create method.bse and method.core_hole metainfo.
    • Refactor calculation.excited_states to calculation.spectra. Create type quantity to differentiate the type of spectra (EELS, XANES, ARPES, EDC...).
    • Parse BSE in exciting.
    • Parse BSE in OCEAN in electronic-parsers.
    • Create parse for XSPECTRA in workflow-parsers.
    • Parse electronic spectra for all the afore-mentioned parsers.
  • Fix #1411 (closed) -> using try/except for automatic workflow recognition.
  • Re-visit method.bse and coordinate with Nathan for method.core_hole #1371 (closed) .
    • Define a base class ExcitedStateMethodology which contains metainfo common to Screening, GW, BSE, TDDFT calculations: this will contain mesh subsections (K, Q, Frequency), broadening, n_states and n_empty_states quantities.
    • Inherit this in Screening, GW and BSE.
    • Use Screening as subsection of GW and BSE.
    • Use CoreHole as subsection of BSE.
  • Method normalizer.
    • Add BSE and DFT+BSE normalizer.
    • Generalize GW, DFT+GW.
    • Add tests for BSE.
  • Adapt CoreHole metainfo from #1371 (closed).
    • Add tests for CoreHole.
    • Add CoreHole normalizer.
  • Spectra normalizer (#1506 (closed)).
Edited Nov 21, 2023 by Jose Pizarro
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