pythtb.W90.dist_hop

W90.dist_hop()

Get distances and hopping terms of Hamiltonian in Wannier basis.

This function returns all hopping terms (from orbital i to j+R) as well as the distances between the i and j+R orbitals. For well localized Wannier functions hopping term should decay exponentially with distance.

Returns:

distnp.ndarray

Distances between Wannier function centers (i and j+R) in Angstroms.

hamnp.ndarray

Corresponding hopping terms in eV.

Notes

This function can be used to help determine the min_hopping_norm and max_distance parameters in the pythtb.w90.model() function call.

Examples

Get distances and hopping terms

>>> (dist, ham) = silicon.dist_hop()

Plot logarithm of the hopping term as a function of distance

>>> import matplotlib.pyplot as plt
>>> fig, ax = plt.subplots()
>>> ax.scatter(dist, np.log(np.abs(ham)))
>>> fig.savefig("localization.pdf")