SAMB construction

The input file format for SAMB construction is the following. The keywords with * is optional. The values in the bracket are default.

• model : model name (str).

• group : group name (Schoenflies notation) or group number (space group) (str/int).

• site : site position, orbital info. (dict) { name: (“position”, orbital or orbital list) }.

• bond* : bond (list) [ (“tail”, “head”, (list of) neighbors) ], [[]].

• spinful* : spinful basis ? (bool), [False].

• cell* : unit-cell constants (dict) { “a”, “b”, “c”, “alpha”, “beta”, “gamma” }, [a=b=c=1,alpha=beta=gamma=90].

• option*

  • view* : view point (int list), [None].

  • view_mode* : mode for QtDraw file (str) (“standard”/“arrow”/“debug”), [“standard”].

  • output* : output folder (str), [model name].

  • minimal_samb* (bool) : minimal output in _samb.pdf ? [True].

  • binary_output* (bool) : output matrix data in binary format ? [False].

• generate*

  • model_type* : model type (str), (“tight_binding”/“phonon”), [“tight_binding”].

  • time_reversal_type* : time-reversal type (str), (“electric”/“magnetic”/“both”), [“electric”].

  • irrep* : irrep. (str list), [identity irrep.] (empty list is for all irreps.) [None].

  • fourier_transform* : create fourier transformed SAMB ? [False].

  • toroidal_priority* : create toroidal multipoles (G,T) in high priority ? [False].

• k_point* : k-point (dict) {name: “position”}, [{ “Γ”: “[0,0,0]”, “X”: “[1/2,0,0]” }].

• k_path* : k-path (str) (concatenate by “-” or “|”), [“Γ-X”].

• detail*

  • cell_range* : search range for bonds, [(-2, 3, -2, 3, -2, 3)].

  • max_neighbor* : max. of neighbors to search, [10].