diff --git a/easyunfold/__init__.py b/easyunfold/__init__.py index 64637c2..add4e56 100644 --- a/easyunfold/__init__.py +++ b/easyunfold/__init__.py @@ -2,4 +2,4 @@ Collection of code for band unfolding """ -__version__ = '0.3.6' +__version__ = '0.3.7' diff --git a/easyunfold/plotting.py b/easyunfold/plotting.py index 1c2817a..93c1f0b 100644 --- a/easyunfold/plotting.py +++ b/easyunfold/plotting.py @@ -372,7 +372,7 @@ def _plot_spectral_function_rgba( def _add_kpoint_labels(self, ax: plt.Axes, x_is_kidx=False): """Add labels to the k-points for a given axes""" # Label the kpoints - labels = self.unfold.kpoint_labels + labels = self.unfold.get_combined_kpoint_labels() kdist = self.unfold.get_kpoint_distances() # Explicit label indices diff --git a/easyunfold/unfold.py b/easyunfold/unfold.py index eb24db8..f664d63 100644 --- a/easyunfold/unfold.py +++ b/easyunfold/unfold.py @@ -615,7 +615,7 @@ def as_dict(self) -> dict: output[key] = getattr(self, key) return output - def get_kpoint_distances(self): + def get_kpoint_distances(self, hide_discontinuities=True): """ Distances between the kpoints along the path in the reciprocal space. This does not take account of the breaking of the path. @@ -623,14 +623,38 @@ def get_kpoint_distances(self): The reciprocal lattice vectors includes the $2\\pi$ factor, e.g. `np.linalg.inv(L).T * 2 * np.pi`. ::: """ + # Check for kpts = self.kpts_pc pc_latt = self.pc_latt kpts_path = kpts @ np.linalg.inv(pc_latt).T * np.pi * 2 # Kpoint path in the reciprocal space dists = np.cumsum(np.linalg.norm(np.diff(kpts_path, axis=0), axis=-1)) dists = np.append([0], dists) + if hide_discontinuities: + last_idx = -2 + for idx, _ in self.kpoint_labels: + if idx - last_idx == 1: + # This label is directly adjacent to the previous one - this is a discontinuity + shift = dists[idx] - dists[idx - 1] + # Shift the distances beyond + dists[idx:] -= shift + last_idx = idx + return dists + def get_combined_kpoint_labels(self): + """Get kpoints label with discontinuities combined into a single label""" + last_entry = [-2, None] + comnbined_labels = [] + for idx, name in self.kpoint_labels: + if idx - last_entry[0] == 1: + comnbined_labels.append([last_entry[0], last_entry[1] + '|' + name]) + else: + comnbined_labels.append([idx, name]) + last_entry = [idx, name] + + return comnbined_labels + def LorentzSmearing(x, x0, sigma=0.02): r"""