... | ... |
@@ -338,3 +338,7 @@ Changes in Kwant 1.4.1 |
338 | 338 |
low-level systems. |
339 | 339 |
- A note about an :ref:`whatsnew13-params-api-change` that ocurred in Kwant |
340 | 340 |
1.3 was added. |
341 |
+ |
|
342 |
+Changes in Kwant 1.4.2 |
|
343 |
+---------------------- |
|
344 |
+- Minor bugfixes of the KPM module and qsymm integration. |
... | ... |
@@ -16,7 +16,9 @@ class Lead: |
16 | 16 |
self.t = t |
17 | 17 |
self.potential = potential |
18 | 18 |
|
19 |
- def selfenergy(self, fermi_energy, args=()): |
|
19 |
+ def selfenergy(self, fermi_energy, args=(), params=None): |
|
20 |
+ assert not args |
|
21 |
+ assert params is None |
|
20 | 22 |
return square_selfenergy(self.width, self.t, |
21 | 23 |
self.potential + fermi_energy) |
22 | 24 |
|
... | ... |
@@ -73,8 +75,10 @@ class System(kwant.system.FiniteSystem): |
73 | 75 |
self.leads = [Lead(shape[1], hopping, lead_potentials[i]) |
74 | 76 |
for i in range(2)] |
75 | 77 |
|
76 |
- def hamiltonian(self, i, j): |
|
78 |
+ def hamiltonian(self, i, j, *args, params=None): |
|
77 | 79 |
"""Return an submatrix of the tight-binding Hamiltonian.""" |
80 |
+ assert not args |
|
81 |
+ assert params is None |
|
78 | 82 |
if i == j: |
79 | 83 |
# An on-site Hamiltonian has been requested. |
80 | 84 |
result = 4 * self.t + self.pot(self.pos_from_nodeid(i)) |
... | ... |
@@ -180,7 +180,11 @@ def sympify(expr, locals=None): |
180 | 180 |
"identifiers and may not be keywords".format(repr(k))) |
181 | 181 |
|
182 | 182 |
# sympify values of locals before updating it with extra_ns |
183 |
- locals = {k: sympify(v) for k, v in locals.items()} |
|
183 |
+ # Cast numpy array values in locals to sympy matrices to make sure they have |
|
184 |
+ # correct format |
|
185 |
+ locals = {k: (sympy.Matrix(v) if isinstance(v, np.ndarray) else sympify(v)) |
|
186 |
+ for k, v in locals.items()} |
|
187 |
+ |
|
184 | 188 |
for k, v in extra_ns.items(): |
185 | 189 |
locals.setdefault(k, v) |
186 | 190 |
try: |
... | ... |
@@ -381,18 +381,13 @@ def search_mumps(): |
381 | 381 |
libmumps-scotch-dev and the MUMPS binaries in the conda-forge channel.""" |
382 | 382 |
lib_sets = [ |
383 | 383 |
# Debian |
384 |
- ['zmumps_scotch', 'mumps_common_scotch', 'mpiseq_scotch'], |
|
384 |
+ ['zmumps_scotch', 'mumps_common_scotch', 'mpiseq_scotch', |
|
385 |
+ 'pord', 'gfortran'], |
|
385 | 386 |
# Conda (via conda-forge). |
386 |
- # TODO: remove dependency libs (scotch, metis...) when conda-forge |
|
387 |
- # packaged mumps/scotch are built as properly linked shared libs |
|
388 |
- # 'openblas' provides Lapack and BLAS symbols |
|
389 |
- ['zmumps', 'mumps_common', 'metis', 'esmumps', 'scotch', |
|
390 |
- 'scotcherr', 'mpiseq', 'openblas'], |
|
387 |
+ ['zmumps_seq', 'mumps_common_seq'], |
|
391 | 388 |
] |
392 |
- common_libs = ['pord', 'gfortran'] |
|
393 |
- |
|
394 | 389 |
for libs in lib_sets: |
395 |
- found_libs = search_libs(libs + common_libs) |
|
390 |
+ found_libs = search_libs(libs) |
|
396 | 391 |
if found_libs: |
397 | 392 |
return found_libs |
398 | 393 |
return [] |