Simplify M loading and support loading a smaller eph region than device

tfrederiksen / inelastica

Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT

https://tfrederiksen.github.io/inelastica

GNU Lesser General Public License v3.0

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Simplify M loading and support loading a smaller eph region than device #64

Open jonaslb opened 3 years ago

jonaslb commented 3 years ago

This is a minor simplification - reading the coupling M was done in two places and I moved it to a single method instead. Simultaneously I had a Phonon.nc file where I wanted to save e-ph couplings for a region smaller than the entire device region. I added support for this through a new eph_orbs_in_dev variable in the nc-file (this is the only place that it shows - i didn't document it...).

tfrederiksen commented 3 years ago

Nice! Do you also have the modification (to Phonons I suppose) where eph_orbs_in_dev is written to the nc-file?

jonaslb commented 3 years ago

This I did with an entirely custom script - ie not using the Phonons command.