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:
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Parsing and metainfo: -
Create method.bse
andmethod.core_hole
metainfo. -
Refactor calculation.excited_states
tocalculation.spectra
. Createtype
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 formethod.core_hole
#1371 (closed) .-
Define a base class ExcitedStateMethodology
which contains metainfo common to Screening, GW, BSE, TDDFT calculations: this will containmesh
subsections (K, Q, Frequency),broadening
,n_states
andn_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.
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-
Adapt CoreHole
metainfo from #1371 (closed).-
Add tests for CoreHole. -
Add CoreHole normalizer.
-
-
Spectra normalizer (#1506 (closed)).
Edited by Jose Pizarro