From a4b98b025a1919cb4492ac736903c87334d4e0f6 Mon Sep 17 00:00:00 2001
From: Michael Wimmer <wimmer@lorentz.leidenuniv.nl>
Date: Mon, 19 Aug 2013 10:21:52 +0200
Subject: [PATCH] make prim_vecs a property returning a numpy array
---
kwant/lattice.py | 25 ++++++++++++++-----------
1 file changed, 14 insertions(+), 11 deletions(-)
diff --git a/kwant/lattice.py b/kwant/lattice.py
index 4455d62..83e938b 100644
--- a/kwant/lattice.py
+++ b/kwant/lattice.py
@@ -58,9 +58,9 @@ class Polyatomic(object):
Parameters
----------
- prim_vecs : sequence of floats
+ prim_vecs : sequence of sequences of floats
The primitive vectors of a Bravais lattice.
- basis : sequence of floats
+ basis : sequence of sequences of floats
The coordinates of the basis sites inside the unit cell.
name : string or sequence of strings
The name of the lattice, or a list of the names of all the sublattices.
@@ -94,7 +94,7 @@ class Polyatomic(object):
self.sublattices = [Monatomic(prim_vecs, offset, sname)
for offset, sname in zip(basis, name)]
# Sequence of primitive vectors of the lattice.
- self.prim_vecs = prim_vecs
+ self._prim_vecs = prim_vecs
# Precalculation of auxiliary arrays for real space calculations.
self._reduced_vecs, self._transf = lll.lll(prim_vecs)
self._voronoi = ta.dot(lll.voronoi(self._reduced_vecs), self._transf)
@@ -152,7 +152,7 @@ class Polyatomic(object):
return symmetry.to_fd(Site(lat, tag, True))
dim = len(start)
- if dim != self.prim_vecs.shape[1]:
+ if dim != self._prim_vecs.shape[1]:
raise ValueError('Dimensionality of start position does not '
'match the space dimensionality.')
lats = self.sublattices
@@ -279,7 +279,7 @@ class Polyatomic(object):
shortest_hopping = sls[0].n_closest(sls[0](*([0] * sls[0].dim)).pos,
2)[-1]
eps *= np.linalg.norm(self.vec(shortest_hopping))
- nvec = len(self.prim_vecs)
+ nvec = len(self._prim_vecs)
sublat_pairs = [(i, j) for (i, j) in product(sls, sls)
if sls.index(j) >= sls.index(i)]
def first_nonnegative(tag):
@@ -339,6 +339,9 @@ class Polyatomic(object):
result.append(builder.HoppingKind(tag, j, i))
return result
+ @property
+ def prim_vecs(self):
+ return np.array(self._prim_vecs)
def vec(self, int_vec):
"""
@@ -352,7 +355,7 @@ class Polyatomic(object):
-------
output : real vector
"""
- return ta.dot(int_vec, self.prim_vecs)
+ return ta.dot(int_vec, self._prim_vecs)
def short_array_repr(array):
@@ -373,7 +376,7 @@ class Monatomic(builder.SiteFamily, Polyatomic):
Parameters
----------
- prim_vecs : sequence of floats
+ prim_vecs : sequence of sequences of floats
Primitive vectors of the Bravais lattice.
offset : vector of floats
Displacement of the lattice origin from the real space
@@ -403,7 +406,7 @@ class Monatomic(builder.SiteFamily, Polyatomic):
super(Monatomic, self).__init__(canonical_repr, name)
self.sublattices = [self]
- self.prim_vecs = prim_vecs
+ self._prim_vecs = prim_vecs
self.inv_pv = ta.array(np.linalg.pinv(prim_vecs))
self.offset = offset
@@ -417,11 +420,11 @@ class Monatomic(builder.SiteFamily, Polyatomic):
if name != '':
msg = "Monatomic lattice {0}, vectors {1}, origin {2}"
self.cached_str = msg.format(name,
- short_array_str(self.prim_vecs),
+ short_array_str(self._prim_vecs),
short_array_str(self.offset))
else:
msg = "unnamed Monatomic lattice, vectors {0}, origin [{1}]"
- self.cached_str = msg.format(short_array_str(self.prim_vecs),
+ self.cached_str = msg.format(short_array_str(self._prim_vecs),
short_array_str(self.offset))
def __str__(self):
@@ -453,7 +456,7 @@ class Monatomic(builder.SiteFamily, Polyatomic):
def pos(self, tag):
"""Return the real-space position of the site with a given tag."""
- return ta.dot(tag, self.prim_vecs) + self.offset
+ return ta.dot(tag, self._prim_vecs) + self.offset
# The following class is designed such that it should avoid floating
--
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