def collect_sublatt_data(i_layer, sublatt):
idx_range = self._layer_inds_sublatt()[i_layer][sublatt]
sites = self.coords[idx_range[0]:idx_range[1]+1]
bins = divide_sites_2D(sites, bin_box=[[max_dist,0],[0,max_dist]], idx_from=idx_range[0])
v1, v2 = self.layer_latt_vecs[i_layer]
vec_to_NN = (v1+v2)/3 if sublatt==0 else -(v1+v2)/3
return sites, bins, vec_to_NN
def collect_layer_data(lay_id):
id_range = layer_inds[lay_id]
sites = self.coords[id_range[0]:id_range[1] + 1]
bins = divide_sites_2D(sites,
bin_box=[[max_dist, 0], [0, max_dist]],
idx_from=id_range[0])
return sites, bins
def collect_sublatt_data(lay_id, sublatt):
id_range = layer_inds_sublatt[lay_id][sublatt]
sites = self.coords[id_range[0]:id_range[1] + 1]
bins = divide_sites_2D(sites,
bin_box=[[max_dist, 0], [0, max_dist]],
idx_from=id_range[0])
vec_to_NN = self.vecs_to_NN[self.layer_types[lay_id]][sublatt][0]
return sites, bins, vec_to_NN
def add_hopping_pz(self, split=False, max_dist=5.0, g0=3.12, a0=1.42, g1=0.48, h0=3.349, \
rc=6.14, lc=0.265, q_dist_scale=2.218, nr_processes=1):
from tBG.hopping import hop_func_pz
hop_func = hop_func_pz(g0=g0, a0=a0, g1=g1, h0=h0, rc=rc, lc=lc, q_dist_scale=q_dist_scale)
if split:
nlayer = len(self.layer_nsites)
layid_sorted = np.argsort(self.layer_zcoords)
layer_inds = self._layer_inds()
def collect_layer_data(lay_id):
id_range = layer_inds[lay_id]
sites = self.coords[id_range[0]:id_range[1]+1]
bins = divide_sites_2D(sites, bin_box=[[max_dist,0],[0,max_dist]], idx_from=id_range[0])
return sites, bins
## intralayer hopping
for i in range(nlayer):
lay_id = layid_sorted[i]
sites, bins = collect_layer_data(lay_id)
key, value = calc_hoppings(sites, bins, hop_func=hop_func, max_dist=max_dist, nr_processes=nr_processes)
try:
keys = np.concatenate([keys, key], axis=0)
values = np.concatenate([values, value], axis=0)
except:
keys = key
values = value
## interlayer hopping
for i in range(nlayer-1):
lay0_id = layid_sorted[i]
site0s, bin0s = collect_layer_data(lay0_id)
lay1_id = layid_sorted[i+1]
site1s, bin1s = collect_layer_data(lay1_id)
key, value = calc_hoppings(site0s, bin0s, site1s, bin1s, hop_func=hop_func, max_dist=max_dist, nr_processes=nr_processes)
keys = np.concatenate([keys, key], axis=0)
values = np.concatenate([values, value], axis=0)
else:
sites = self.coords
bins = divide_sites_2D(sites, bin_box=[[max_dist,0],[0,max_dist]], idx_from=0)
keys, values = calc_hoppings(sites, bins, hop_func=hop_func, max_dist=max_dist, nr_processes=nr_processes)
self.hopping = keys, values