From 17845d558d8bb9de0370353214abb73fd9cd1c0c Mon Sep 17 00:00:00 2001
From: Christoph Groth <christoph.groth@cea.fr>
Date: Thu, 27 Jul 2017 15:22:43 +0200
Subject: [PATCH] builder: gather common code in _FinalizedBuilderMixin
---
doc/source/conf.py | 3 +-
kwant/builder.py | 306 ++++++++++++++++++---------------------------
2 files changed, 126 insertions(+), 183 deletions(-)
diff --git a/doc/source/conf.py b/doc/source/conf.py
index 1af1f28a..9b5c14cd 100644
--- a/doc/source/conf.py
+++ b/doc/source/conf.py
@@ -267,7 +267,8 @@ nitpick_ignore = [('py:class', 'Warning'), ('py:class', 'Exception'),
('py:class', 'object'), ('py:class', 'tuple'),
('py:class', 'kwant.operator._LocalOperator'),
('py:class', 'numpy.ndarray'),
- ('py:class', 'kwant.solvers.common.BlockResult')]
+ ('py:class', 'kwant.solvers.common.BlockResult'),
+ ('py:class', 'kwant.builder._FinalizedBuilderMixin')]
# Use custom MathJax CDN, as cdn.mathjax.org will soon shut down
diff --git a/kwant/builder.py b/kwant/builder.py
index fd8146a2..997a7e9c 100644
--- a/kwant/builder.py
+++ b/kwant/builder.py
@@ -1590,29 +1590,6 @@ def _raise_user_error(exc, func):
raise UserCodeError(msg.format(func.__name__)) from exc
-def discrete_symmetry(self, args=(), *, params=None):
- if self._cons_law is not None:
- eigvals, eigvecs = self._cons_law
- eigvals = eigvals.tocoo(args, params=params)
- if not np.allclose(eigvals.data, np.round(eigvals.data)):
- raise ValueError("Conservation law must have integer eigenvalues.")
- eigvals = np.round(eigvals).tocsr()
- # Avoid appearance of zero eigenvalues
- eigvals = eigvals + 0.5 * sparse.identity(eigvals.shape[0])
- eigvals.eliminate_zeros()
- eigvecs = eigvecs.tocoo(args, params=params)
- projectors = [eigvecs.dot(eigvals == val)
- for val in sorted(np.unique(eigvals.data))]
- else:
- projectors = None
-
- def evaluate(op):
- return None if op is None else op.tocoo(args, params=params)
-
- return DiscreteSymmetry(projectors, *(evaluate(symm) for symm in
- self._symmetries))
-
-
def _translate_cons_law(cons_law):
"""Translate a conservation law from builder format to something that can
be used to initialize operator.Density.
@@ -1650,22 +1627,123 @@ def _translate_cons_law(cons_law):
return vals, vecs
-def _init_discrete_symmetries(self, builder):
- def _operator(op):
+class _FinalizedBuilderMixin:
+ """Common functionality for all finalized builders"""
+
+ def _init_ham_param_maps(self):
+ """Find parameters taken by all value functions
+ """
+ ham_param_map = {}
+ for hams, skip in [(self.onsite_hamiltonians, 1), (self.hoppings, 2)]:
+ for ham in hams:
+ if (not callable(ham) or ham is Other or
+ ham in ham_param_map):
+ continue
+ # parameters come in the same order as in the function signature
+ params, defaults, takes_kwargs = get_parameters(ham)
+ params = params[skip:] # remove site argument(s)
+ ham_param_map[ham] = (params, defaults, takes_kwargs)
+
+ self._ham_param_map = ham_param_map
+
+
+ def _init_discrete_symmetries(self, builder):
+ def operator(op):
return Density(self, op, check_hermiticity=False)
if builder.conservation_law is None:
self._cons_law = None
else:
- self._cons_law = tuple(map(
- _operator, _translate_cons_law(builder.conservation_law)))
- self._symmetries = tuple(None if op is None else _operator(op)
+ a = _translate_cons_law(builder.conservation_law)
+ self._cons_law = tuple(map(operator, a))
+ self._symmetries = tuple(None if op is None else operator(op)
for op in [builder.time_reversal,
builder.particle_hole,
builder.chiral])
+ def hamiltonian(self, i, j, *args, params=None):
+ if args and params:
+ raise TypeError("'args' and 'params' are mutually exclusive.")
+ if i == j:
+ value = self.onsite_hamiltonians[i]
+ if callable(value):
+ site = self.symmetry.to_fd(self.sites[i])
+ if params:
+ required, defaults, takes_kw = self._ham_param_map[value]
+ invalid_params = set(params).intersection(set(defaults))
+ if invalid_params:
+ raise ValueError("Parameters {} have default values "
+ "and may not be set with 'params'"
+ .format(', '.join(invalid_params)))
+ if not takes_kw:
+ params = {pn: params[pn] for pn in required}
+ try:
+ value = value(site, **params)
+ except Exception as exc:
+ _raise_user_error(exc, value)
+ else:
+ try:
+ value = value(site, *args)
+ except Exception as exc:
+ _raise_user_error(exc, value)
+ else:
+ edge_id = self.graph.first_edge_id(i, j)
+ value = self.hoppings[edge_id]
+ conj = value is Other
+ if conj:
+ i, j = j, i
+ edge_id = self.graph.first_edge_id(i, j)
+ value = self.hoppings[edge_id]
+ if callable(value):
+ sites = self.sites
+ site_i, site_j = self.symmetry.to_fd(sites[i], sites[j])
+ if params:
+ required, defaults, takes_kw = self._ham_param_map[value]
+ invalid_params = set(params).intersection(set(defaults))
+ if invalid_params:
+ raise ValueError("Parameters {} have default values "
+ "and may not be set with 'params'"
+ .format(', '.join(invalid_params)))
+ if not takes_kw:
+ params = {pn: params[pn] for pn in required}
+ try:
+ value = value(site_i, site_j, **params)
+ except Exception as exc:
+ _raise_user_error(exc, value)
+ else:
+ try:
+ value = value(site_i, site_j, *args)
+ except Exception as exc:
+ _raise_user_error(exc, value)
+ if conj:
+ value = herm_conj(value)
+ return value
+
+ def discrete_symmetry(self, args=(), *, params=None):
+ if self._cons_law is not None:
+ eigvals, eigvecs = self._cons_law
+ eigvals = eigvals.tocoo(args, params=params)
+ if not np.allclose(eigvals.data, np.round(eigvals.data)):
+ raise ValueError("Conservation law must have integer"
+ " eigenvalues.")
+ eigvals = np.round(eigvals).tocsr()
+ # Avoid appearance of zero eigenvalues
+ eigvals = eigvals + 0.5 * sparse.identity(eigvals.shape[0])
+ eigvals.eliminate_zeros()
+ eigvecs = eigvecs.tocoo(args, params=params)
+ projectors = [eigvecs.dot(eigvals == val)
+ for val in sorted(np.unique(eigvals.data))]
+ else:
+ projectors = None
-class FiniteSystem(system.FiniteSystem):
+ def evaluate(op):
+ return None if op is None else op.tocoo(args, params=params)
+
+ return DiscreteSymmetry(projectors, *(evaluate(symm) for symm in
+ self._symmetries))
+
+
+class FiniteSystem(_FinalizedBuilderMixin, system.FiniteSystem):
"""Finalized `Builder` with leads.
Usable as input for the solvers in `kwant.solvers`.
@@ -1730,97 +1808,28 @@ class FiniteSystem(system.FiniteSystem):
lead_interfaces.append(np.array(interface))
- #### Find parameters taken by all value functions
+ onsite_hamiltonians = [builder.H[site][1] for site in sites]
hoppings = [builder._get_edge(sites[tail], sites[head])
for tail, head in g]
- onsite_hamiltonians = [builder.H[site][1] for site in sites]
-
- _ham_param_map = {}
- for hams, skip in [(onsite_hamiltonians, 1), (hoppings, 2)]:
- for ham in hams:
- if (not callable(ham) or ham is Other or
- ham in _ham_param_map):
- continue
- # parameters come in the same order as in the function signature
- params, defaults, takes_kwargs = get_parameters(ham)
- params = params[skip:] # remove site argument(s)
- _ham_param_map[ham] = (params, defaults, takes_kwargs)
self.graph = g
self.sites = sites
self.site_ranges = _site_ranges(sites)
self.id_by_site = id_by_site
- self.leads = finalized_leads
self.hoppings = hoppings
self.onsite_hamiltonians = onsite_hamiltonians
- self._ham_param_map = _ham_param_map
- self.lead_interfaces = lead_interfaces
self.symmetry = builder.symmetry
- _init_discrete_symmetries(self, builder)
+ self.leads = finalized_leads
+ self.lead_interfaces = lead_interfaces
+ self._init_ham_param_maps()
+ self._init_discrete_symmetries(builder)
- def hamiltonian(self, i, j, *args, params=None):
- if args and params:
- raise TypeError("'args' and 'params' are mutually exclusive.")
- if i == j:
- value = self.onsite_hamiltonians[i]
- if callable(value):
- if params:
- required, defaults, takes_kw = self._ham_param_map[value]
- invalid_params = set(params).intersection(set(defaults))
- if invalid_params:
- raise ValueError("Parameters {} have default values "
- "and may not be set with 'params'"
- .format(', '.join(invalid_params)))
- if not takes_kw:
- params = {pn: params[pn] for pn in required}
- try:
- value = value(self.sites[i], **params)
- except Exception as exc:
- _raise_user_error(exc, value)
- else:
- try:
- value = value(self.sites[i], *args)
- except Exception as exc:
- _raise_user_error(exc, value)
- else:
- edge_id = self.graph.first_edge_id(i, j)
- value = self.hoppings[edge_id]
- conj = value is Other
- if conj:
- i, j = j, i
- edge_id = self.graph.first_edge_id(i, j)
- value = self.hoppings[edge_id]
- if callable(value):
- sites = self.sites
- if params:
- required, defaults, takes_kw = self._ham_param_map[value]
- invalid_params = set(params).intersection(set(defaults))
- if invalid_params:
- raise ValueError("Parameters {} have default values "
- "and may not be set with 'params'"
- .format(', '.join(invalid_params)))
- if not takes_kw:
- params = {pn: params[pn] for pn in required}
- try:
- value = value(sites[i], sites[j], **params)
- except Exception as exc:
- _raise_user_error(exc, value)
- else:
- try:
- value = value(sites[i], sites[j], *args)
- except Exception as exc:
- _raise_user_error(exc, value)
- if conj:
- value = herm_conj(value)
- return value
def pos(self, i):
return self.sites[i].pos
- discrete_symmetry = discrete_symmetry
-
-class InfiniteSystem(system.InfiniteSystem):
+class InfiniteSystem(_FinalizedBuilderMixin, system.InfiniteSystem):
"""Finalized infinite system, extracted from a `Builder`.
Attributes
@@ -1851,7 +1860,6 @@ class InfiniteSystem(system.InfiniteSystem):
sym = builder.symmetry
assert sym.num_directions == 1
-
#### For each site of the fundamental domain, determine whether it has
#### neighbors in the previous domain or not.
lsites_with = [] # Fund. domain sites with neighbors in prev. dom
@@ -1959,90 +1967,24 @@ class InfiniteSystem(system.InfiniteSystem):
tail, head = sym.to_fd(tail, head)
hoppings.append(builder._get_edge(tail, head))
- #### Find parameters taken by all value functions
- _ham_param_map = {}
- for hams, skip in [(onsite_hamiltonians, 1), (hoppings, 2)]:
- for ham in hams:
- if (not callable(ham) or ham is Other or
- ham in _ham_param_map):
- continue
- # parameters come in the same order as in the function signature
- params, defaults, takes_kwargs = get_parameters(ham)
- params = params[skip:] # remove site argument(s)
- _ham_param_map[ham] = (params, defaults, takes_kwargs)
-
- self.cell_size = cell_size
+ self.graph = g
self.sites = sites
- self.id_by_site = id_by_site
self.site_ranges = _site_ranges(sites)
- self.graph = g
+ self.id_by_site = id_by_site
self.hoppings = hoppings
self.onsite_hamiltonians = onsite_hamiltonians
- self._ham_param_map = _ham_param_map
self.symmetry = builder.symmetry
- _init_discrete_symmetries(self, builder)
+ self.cell_size = cell_size
+ self._init_ham_param_maps()
+ self._init_discrete_symmetries(builder)
+
def hamiltonian(self, i, j, *args, params=None):
- if args and params:
- raise TypeError("'args' and 'params' are mutually exclusive.")
- if i == j:
- if i >= self.cell_size:
- i -= self.cell_size
- value = self.onsite_hamiltonians[i]
- if callable(value):
- site = self.symmetry.to_fd(self.sites[i])
- if params:
- required, defaults, takes_kw = self._ham_param_map[value]
- invalid_params = set(params).intersection(set(defaults))
- if invalid_params:
- raise ValueError("Parameters {} have default values "
- "and may not be set with 'params'"
- .format(', '.join(invalid_params)))
- if not takes_kw:
- params = {pn: params[pn] for pn in required}
- try:
- value = value(site, **params)
- except Exception as exc:
- _raise_user_error(exc, value)
- else:
- try:
- value = value(site, *args)
- except Exception as exc:
- _raise_user_error(exc, value)
- else:
- edge_id = self.graph.first_edge_id(i, j)
- value = self.hoppings[edge_id]
- conj = value is Other
- if conj:
- i, j = j, i
- edge_id = self.graph.first_edge_id(i, j)
- value = self.hoppings[edge_id]
- if callable(value):
- sites = self.sites
- site_i, site_j = self.symmetry.to_fd(sites[i], sites[j])
- if params:
- required, defaults, takes_kw = self._ham_param_map[value]
- invalid_params = set(params).intersection(set(defaults))
- if invalid_params:
- raise ValueError("Parameters {} have default values "
- "and may not be set with 'params'"
- .format(', '.join(invalid_params)))
- if not takes_kw:
- params = {pn: params[pn] for pn in required}
- try:
- value = value(site_i, site_j, **params)
- except Exception as exc:
- _raise_user_error(exc, value)
- else:
- try:
- value = value(site_i, site_j, *args)
- except Exception as exc:
- _raise_user_error(exc, value)
- if conj:
- value = herm_conj(value)
- return value
+ cs = self.cell_size
+ if i == j >= cs:
+ i -= cs
+ j -= cs
+ return super().hamiltonian(i, j, *args, params=params)
def pos(self, i):
return self.sites[i].pos
-
- discrete_symmetry = discrete_symmetry
--
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