Access/postprocessing of GF
Closed this issue · 2 comments
Dear all,
first of all, great tool! A serious upgrade in terms of usability compared to the bare TRIQS!
I am currently trying the Quantum espresso -> Wannier90 -> dcore route and it is working fairly well, thanks to the examples provided. But I was wondering about a post-processing approach to calculate useful "observables", such as L,S,J etc. I am expecting that DMFT will improve the values over DFT (well, it cannot get much worse than DFT ;) but so far I am unclear on how to access or post-process the output of dcore.
Sorry, this is a very basic question - I hope someone can give me some pointers nevertheless!
Best wishes from Spain,
Chris
Dear chrisewolf
Hello,
The orbital angular momentum is difficult to treat in DCore. We only can estimate roughly it by using
- Projector used for Wannier90
- Density matrix printed in the standard output of DCoer
Unfortunately, the tool for this calculation is not provided.
Best regards,
Mitsuaki Kawamura
Dear Mitsuaki san,
Thank you for your swift reply, I will look into the options you mentioned!
Best,
Chris