opensic/fodMC: fodMC release v.1.2.0

https://gitlab.com/opensic/fodMC

Features

• Efficient generation of Fermi-orbital descriptors
  • Generation within seconds
• Allows for any kind of bond arrangement to be initialized
  • Distinguish different bond orders according to Lewis or Linnett double-quartet theory
• Minimal input: Only the information about multiple bonds needs to be provided
  • All single bonds are automatically initialized
  • Lone FODs are initialized automatically. This usually works well, but there are cases where it doesn't.
  • Always double-check the generated guess!
• Highly symmetry guesses
  • Improve the quality of FOD starting guesses for FLO-SIC calculations
• Periodic boundary conditions are available
• Set defaults for transition metals
• New variable core_updn
  • pair_core: Pairs UP and DN core FODs
  • invert_core: Inverts UP and DN core FODs
• Guesses can now incorporate charged species, like F_1- or N_3+

Future developments

• Reduce/simplify user input
• Core FODs for transition metals; current understanding of these systems is limited