DMFT metainfo and w2dynamics parser

Including the CT-QMC Dynamical Mean-Field Theory package, w2dynamics.

  • Parse HoppingMatrix from Wannier90.
  • Define hopping matrix as Method.NonInteractingModel.
  • Parse system from Wannier90 output files.
  • Create Method.InteractionModel:
    • Define Method.InteractionModel.HubbardKanamoriModel.
    • (optional) Define Method.InteractionModel.ExtendedHubbardModel.
    • (optional) Define Method.InteractionModel.HeisenbergModel.

- [ ] Re-structure electronic parsers to populate HubbardKanamoriModel for DFT+U.

  • Create Method.DMFT metainfo
  • Add w2dynamics parser
  • Create and populate Calculation.GreensFunctions.
  • Define new results section (properties.many_body): Green's functions in tau, self-energy in Matusbaras, trace of double occupancies.
  • Include DMFT input Method info in the Overview
  • Create FilterMenu for DMFT including searches for:
    • Impurity Solver,
    • Doping (fraction between [0.0, 1.0]),
    • Inverse Temperature
    • Magnetic State
    • U
    • JH/U
  • Include testing
Edited Jan 02, 2023 by Jose Pizarro
Assignee Loading
Time tracking Loading