Released 10 of February 2020.
A total of 3 people contributed to this release. People with a "+" by their names contributed a patch for the first time.
- Jonas Lundholm Bertelsen
- Nick Papior
- Sofia Sanz Wuhl
A total of 2 pull requests were merged for this release.
- #145: Dynamical matrix from gulp works for norbs%12!=0
- #149: Take into account double occupancy in fermi_level
- fixed #160 by removing all(?) TRS k-points in a Monkhorst Pack grid
- fixed repeat for SparseGeometryOrbital #161
- changed lots of places for einsum in electron.py for increased performance
- added AHC conductivity calculations conductivity (not tested)
- added Berry curvature calculations berry_flux (not tested)
- added Overlap class to directly use overlap matrices (without having a second matrix).
- fixed geometry align issue when reading geometries from Siesta output #153
- fixed pickling a sparse matrix #150
- Fixed TSV.nc write-out for grid files (see poisson_explicit.py)
- Fixed fermi level calculation for non-polarized calculations
- Reverted Fermi calculation routine for more stable implementation
- fixed DynamiclMatrix reading for number of atoms not divisable by 4 #145
A huge thanks to Jonas L. B. for fixes, suggestions etc.