Reading fhiaims matrices

zerothi / sisl

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

https://zerothi.github.io/sisl

Mozilla Public License 2.0

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Reading fhiaims matrices #580

Open zerothi opened 1 year ago

zerothi commented 1 year ago

Describe the feature

Enable reading fhiaims matrices:

[ ] hamiltonain
[ ] overlap
[ ] density matrix

cescorihuela commented 1 week ago

Hi! I wanted to ask about the status of this issue, as I would find the features very interesting. Thanks!

zerothi commented 1 week ago

Hi, as of now we haven't really started, we miss somebody with intricate knowledge of aims, and with time to play and help during the development of the interface. Any help is much appreciated!

cescorihuela commented 1 week ago

Well I’d be very happily jumping into it. I have experience building interfaces but not with fhiaims specifics (nor sisl). I’ll have a look as well, thanks for the quick answer!

zerothi commented 1 week ago

Well I’d be very happily jumping into it. I have experience building interfaces but not with fhiaims specifics (nor sisl). I’ll have a look as well, thanks for the quick answer!

It's mainly aims help, how aims writes out stuff that we need help with ;)