Open zerothi opened 4 years ago
Hi Nick! Thanks for sharing, sorry I just saw this issue. The idea would be to call TS before running the MFH code and use the created contour?
Exactly, you define a temperature, and some chemical potentials, run the tscontour
code which produces the contours (once), then read them in and do all your MFH with the given contours.
The tscontour
takes less than 3 seconds for any contour ;)
Actually that would be much more versatile than what we have now, so great :-) I'm thinking how we can ease the usage of this, ie if we should specify whether the user has to run TS before running MFH (by itself) or if we should automatize this in the class with some method.. any thoughts?
Probably a separate class that:
tscontour
executableGenerally one should try and make a class that does few things, so I think the contour and NEGF are separate.
Hi both,
I have now created a utility which reads in
TS.ChemPots
andTS.Contour.*
and then creates the required contours.E.g. it could be useful for you when running open systems since you can change stuff in an fdf file, run
tscontour CONTOUR.fdf
and you will get theTSCC*
contour outputs.Perhaps this may be useful?
You can find it here: https://gitlab.com/nickpapior/siesta/-/archive/tbtrans-store/siesta-tbtrans-store.zip
Util/TS/tscontour