sisl
sisl copied to clipboard
zerothi
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Hi, I work with graphene nanostructures like graphene nanoribbons and nanoporous graphene, and I think there may be many other SISL users that very find useful the `agnr`, `zgnr`, `graphene_nanoribbons`....
I am working with skewed cells like the one below.  Cell vectors are: A=[-62.718, -36.210, 0.000], B=[-4.919, 144.840, 0.000], C=[0.000, 0.000, 15.000] Some of...
**Describe the bug** The problem occurs when the lattice is different from the `Geometry.lattice`. **Reproducable code** ```python lattice = H.geometry.lattice.untile(3, 0) grid = sisl.Grid(0.2, geometry=H.geometry, lattice=lattice) grid.plot() ```
**Describe the feature** Enable reading fhiaims matrices: - [ ] hamiltonain - [ ] overlap - [ ] density matrix
**Describe the feature** Use `include` to simplify things.
**Describe the feature** Like pandas dataframes we should use the method `pipe`, it would make wrap obsolete! And be much prettier, and hopefully internally simpler.
I found this project called `cupy`: https://cupy.dev/ that mimicks exactly the APIs of both `numpy` and `scipy`, but does the computations on GPU. It seems to already have gained some...
While working on https://github.com/zerothi/sisl/pull/496, I'm playing with the idea of a sparse 4D grid. I realized that I need some of the useful methods of `Grid` related to the division...
**Describe the feature** Similar to the Mulliken population analysis already available for `sisl.physics.DensityMatrix.mulliken` and `sisl.physics.EnergyDensityMatrix.mulliken` it could be handy (and should be easy) to add also the related Löwdin population...
- [ ] Closes #744 - [ ] Added tests for new/changed functions? - [ ] Ran `isort .` and `black .` [24.2.0] at top-level - [ ] Documentation for...