ENH: Overhaul xc flag of Vasp calculator, implement many common xc functionals
Issue #20 (closed) contains extensive discussion of this proposal.
The xc
parameter formerly specified the VASP pseudopotential (POTCAR) set. This is confusing as while selecting the POTCAR does also set a default GGA, there are many desirable XC functionals that do not have a designated POTCAR file (only LDA, PW91 and PBE are implemented).
This merge requests implements a new parameter pp
determining the origin of the POTCAR files to be used, and the xc
flag is adopted to set multiple parameters from a dictionary. The dictionary Vasp.xc_defaults
is an attribute of the Vasp calculator class and may easily be modified by the end user; it is hoped that additional standard "recipes" will be contributed over time.
Still to do: Write tests Update documentation