Skip to content

Move jacob's ladder into metainfo

Nathan Daelman requested to merge 1461-move-jacobs-ladder-into-metainfo into develop

Store a new quantity called DFT.jacobs_ladder, which usurps the role of DFT.xc_functional_type. The latter should be preserved for the GUI until after reprocessing.

Moreover, the actual value to be stored should match those shown in the GUI, i.e. LDA, GGA, Meta-GGA, Hyper-GGA, Hybrid. In the case of GW.starting_point_type, HF is preserved.

Closes #1461 (closed) and #1167 (closed)

Merge request reports