sisl
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zerothi
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Tests currently have `class`es all over. These should be removed.
Create NEGF contours as TS does it, this would enable extensive inputs for transiesta and tbtrans for optimal contours and also allow researchers to experiment.
**Describe the feature** Add mixing methods - [x] Add linear mixing - [x] Pulay mixing - [ ] Broyden mixing - [ ] Allow complicated mixing methods - [ ]...
**Describe the bug** I need to fix the pyx codes to handle typedef's for different data-types Currently Pk for complex matrices does not work... :(
**Describe the feature** Title, says it all
**Describe the feature** Calculation of the conductivity using the Kubo-Greenwood formula should be easily implemented using e.g. litterature such as http://dx.doi.org/10.1016/j.cpc.2017.08.008
**Describe the bug** `sc` keyword arguments are used in a few places. All these should be named `cell` to make it clear what it is. The main problem is that...
Implement a spline interpolation routine to speed up the grid related calculations. Currently wavefunction and density.
It can be generally used if the name reflects it merely being a sparse matrix. Much better I think!