WIP: source-free exchange-correlation magnetic fields
This MR adds two options to pw.x:
- the Reduced Stoner Theory discussed in PRB 86, 064437 (2012), controlled by the input parameter
ssxc
(Scale Spin part of eXchange Correlation), and - source free
B_{xc}
proposed in J. Chem. Theory Comput. 2018, 14, 3, 1247–1253, controlled by theno_source
option. This generally requires thessxc
option introduced in the previous point (see paper).
This is still a WIP for many reasons:
- I barely started testing the code. I only have a few results for BCC Fe that I will (hopefully soon) post here.
- Way too many useless FFTs are performed in
remove_Bxc_source
. Data should stay in G space all the time. - The subroutine
remove_Bxc_source
is polluted with a bunch of code I used for testing. I think it can be useful for developers outside the QE community to get familiar with the data structure used in the code, but it must be removed from where it is. Or maybe this stuff is already documented somewhere and (unfortunately!) I missed it. - B_xc is computed twice when
no_source
is active and the changes tov_xc
are meant to preserve as much code as possible, but are clearly sub-optimal from a logical and computational point of view. - Maybe
no_source
is not the best name for this option😕
I'm posting the MR hoping that someone out there will have the time to review the changes and share her/his opinions. Maybe exceptionally kind souls may also help with testing!
Edited by Pietro