pythtb.Wannier.centers

property Wannier.centers

Centers of the Wannier functions in Cartesian coordinates.

The Wannier center for band \(n\) is obtained from the phases of the diagonal overlaps,

\[\mathbf{r}_n \;=\; -\frac{1}{N_k} \sum_{\mathbf{k}, \mathbf{b}} w_b \mathbf{b} \operatorname{Im}\!\left[\ln M_{nn}^{(\mathbf{b})}(\mathbf{k})\right] \, ,\]