sisl
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zerothi
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
The discussion for this PR started in #446, but the final aim is very different from what I intended at the beggining of that PR, so I prefer to open...
Should we rename `bond_current` to `bond_transmission` and let `bond_current` be the bias window integrated quantity?
**Gives a pivotting scheme** ** ```python #!/usr/bin/env python3 # -*- coding: utf-8 -*- """ Created on Fri Jun 17 08:26:08 2022 @author: aleksander """ import numpy as np import sisl...
**Describe the feature** It might be useful for users to temporarily change the rules in the siles. For instance in a `with` segment. This would enable one to change case...
When trying to optimize the DM calculation, I ran into the fact that you can use python's type annotations instead of cython special syntax to generate equally efficient C code...
Trying to close #58. I don't know exactly where do you want to put this functionality, but I open this PR with a working implementation that can be then reorganized...
Creating the DM from the eigenstate should be rather easy. Having this would immediately allow the creation of a DM from _any_ Hamiltonian using the BrillouinZone objects.
**Describe the feature** This would enable one to use Gaussian basis sets, and linear combinations of *other* orbitals in a stringent manner.
**Describe the feature** I am wondering if there could be a way to enable `sisl.io.siesta.fdfSileSiesta.read_geometry(output=True)` in the `sgeom` command line script? This could be useful when converting a siesta relaxed...
**Describe the feature** Like #77 it would be nice with an intrinsic bond-current plotting functionality. Possibly allowing to extract individual orbitals contributions (@pfebrer ping) Some things that I have generally...