gem.fragment.Fragment.update_hybridization

Fragment.update_hybridization(T=0.0, move_pen=1e-06, use_Sz=False)[source]

This function update the hybridization parameters Lambda_c and D

Parameters:

  • T – float, optional. Temperature (default: 0.0).

  • move_pen – float, optional. Penalty for moving the hybridization parameters (default: 1e-6).

  • use_Sz – bool, optional. Whether to use Sz as a good quantum number (default: False).

Return:

D: ndarray. Updated hybridization parameter D. Lambda_c: ndarray. Updated hybridization parameter Lambda_c.