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Allow passing a specific sublattice to add_hoppings_kwant. #105

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Merged
merged 1 commit into from
Apr 27, 2021
Merged

Allow passing a specific sublattice to add_hoppings_kwant. #105

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17 changes: 5 additions & 12 deletions tbmodels/_tb_model.py
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Original file line number Diff line number Diff line change
Expand Up @@ -866,7 +866,7 @@ def to_kwant_lattice(self):
pos_abs = np.dot(np.array([sl.pos for sl in sublattices]), uc)
return kwant.lattice.general(prim_vecs=uc, basis=pos_abs)

def add_hoppings_kwant(self, kwant_sys):
def add_hoppings_kwant(self, kwant_sys, kwant_sublattices=None):
"""
Sets the on-site energies and hopping terms for an existing kwant system to those of the :class:`.Model`.

Expand All @@ -875,7 +875,8 @@ def add_hoppings_kwant(self, kwant_sys):
import kwant # pylint: disable=import-outside-toplevel

sublattices = self._get_sublattices()
kwant_sublattices = self.to_kwant_lattice().sublattices
if kwant_sublattices is None:
kwant_sublattices = self.to_kwant_lattice().sublattices

# handle R = 0 case (on-site)
on_site_mat = copy.deepcopy(self._array_cast(self.hop[self._zero_vec]))
Expand All @@ -894,10 +895,7 @@ def add_hoppings_kwant(self, kwant_sys):

# R = 0 terms between different sublattices
for i, s1 in enumerate(sublattices):
for j, s2 in enumerate(sublattices):
if i == j:
# handled above
continue
for j, s2 in enumerate(sublattices[i + 1 :], start=i + 1):
kwant_sys[
kwant.builder.HoppingKind(
self._zero_vec,
Expand All @@ -908,10 +906,10 @@ def add_hoppings_kwant(self, kwant_sys):

# R != 0 terms
for R, mat in self.hop.items():
mat = self._array_cast(mat)
# special case R = 0 handled already
if R == self._zero_vec:
continue
mat = self._array_cast(mat)
minus_R = tuple(-np.array(R))
for i, s1 in enumerate(sublattices):
for j, s2 in enumerate(sublattices):
Expand All @@ -922,11 +920,6 @@ def add_hoppings_kwant(self, kwant_sys):
minus_R, kwant_sublattices[i], kwant_sublattices[j]
)
] = sub_matrix
kwant_sys[
kwant.builder.HoppingKind(
R, kwant_sublattices[j], kwant_sublattices[i]
)
] = np.transpose(np.conj(sub_matrix))
return kwant_sys

def _get_sublattices(self):
Expand Down