gem.fragment.Fragment.update_hybridization

Fragment.update_hybridization(T=0.0, move_pen=1e-06)

This function update the hybridization parameters Lambda_c and D

Parameters:

• T – float. Temperature.

• move_pen – float. Penalty for moving the hybridization parameters.

Return:

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