Clean XC Functional Names
The entries under xc_functional_name
should be cleaned up.
This can be done is some progressive stages:
-
Fix simple typos. We continue using the LibXC nomenclature and extend it with HF_X
for capturing exact exchange.-
Fix the non-trivial mapping issues.
-
-
Turn xc_functional_name
into an enumerate quantity.-
@mscheidg How feasible would it be to perform a partial reparsing (
xc_functional_name
only) after this point?
-
@mscheidg How feasible would it be to perform a partial reparsing (
-
Add metainfo for distingusihing internal DFT from those forwarded to LibXC. -
Improve the mapping logic for getting HF_X
into the LibXC terminology. -
Separate out exchange- and correlation-only functionals (not to forget kinetic), while also providing an exchange-correlation field for matched names, e.g. PBE
as a combination ofGGA_X_PBE
andGGA_C_PBE
(?)