Nick Papior

NEGF contours from sisl

1

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.

Mixing methods

1

**Describe the feature** Add mixing methods - [x] Add linear mixing - [x] Pulay mixing - [ ] Broyden mixing - [ ] Allow complicated mixing methods - [ ]...

Pk on complex matrices

1

**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

VESTA file-formats

1

Allow VESTA file-formats for better compatibility.

**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

sc arguments should be named cell

7

**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!

Instead of having a geometry object with similar features, it would be nice to have a vector object which takes into account the basic routines for duplicating stuff, etc. I.e....