Skip to content

Add pgs to gpaw

Sami Kaappa requested to merge skaappa/gpaw:add-pgs-to-gpaw into master

Based on group theory and symmetries of molecules, a symmetry analysis script for (pseudo) wave functions is offered. This script was initially prepared to resolve the symmetry representations of the electronic states of highly symmetric gold and silver nanoclusters: Kaappa, Malola, Häkkinen; J. Phys. Chem. A, vol. 122, 43, 8576-8584 (2018).

  • __init__.py contains the actual calculator for symmetries and the GPAW interface that fetches data from the restart files.
  • pointgroups.py contains (some) point groups with their respective character tables, representation symbols and operations.
  • tools.py contains some tools to help in preparation of the calculator in terms of centering the wave functions and determining the volume where the analysis is constrained to.
Edited by Sami Kaappa

Merge request reports