Parametrize and Berry-phase gauge changed in sisl

dipc-cc / hubbard

Python tools for mean-field Hubbard models

https://dipc-cc.github.io/hubbard/

GNU Lesser General Public License v3.0

21 stars 8 forks source link

Parametrize and Berry-phase gauge changed in sisl #112

Closed tfrederiksen closed 2 years ago

tfrederiksen commented 2 years ago

This branch brings hubbard up to the current sisl version:

parametrize was changed in https://github.com/zerothi/sisl/commit/873fd40754fadfb845a047dbe67638d53e83b1c4.
the parameter method='zak:origin' was removed in https://github.com/zerothi/sisl/commit/57c3c607a0b0b068d41a31be9986dab6ad132b4f

zerothi commented 2 years ago

Thanks, about the zak:origin, this came about from our initial discussion about this, and currently pol is testing its current functionality. If he agrees it works, then I will do the Berry/Zak phase using the R gauge since that is just way way simpler ;) In particular when we are dealing with the lowdin transformations as is also being tested now. This was why I didn't ping you on the zak origin... :)

tfrederiksen commented 2 years ago

OK, thought you had already made the switch as it is now in main.

zerothi commented 2 years ago

OK, thought you had already made the switch as it is now in main.

Yeah, it was just easier since it was going to be tested soonish, and I had another test that sort of confirmed it. So I think it should be safe, but in case Pol comes back with a negative answer, I'll have to revert. :)

zerothi commented 2 years ago

I think this is ready to go in. Everything has been sorted out thanks to @tfrederiksen and @pfebrer :-D