From 451e0b7111dce7baaeadf78b75a65ef248e63b6b Mon Sep 17 00:00:00 2001
From: antoniolrm <am@antoniomanesco.org>
Date: Fri, 17 May 2024 17:30:02 +0200
Subject: [PATCH] add supercell test with callables
---
meanfi/tests/test_kwant.py | 81 +++++++++++++++++++++++++++++++++++++-
1 file changed, 80 insertions(+), 1 deletion(-)
diff --git a/meanfi/tests/test_kwant.py b/meanfi/tests/test_kwant.py
index 53b2c83..a39c289 100644
--- a/meanfi/tests/test_kwant.py
+++ b/meanfi/tests/test_kwant.py
@@ -2,6 +2,8 @@ import numpy as np
import pytest
import kwant
+import itertools as it
+
from meanfi.kwant_helper.utils import builder_to_tb, tb_to_builder
from meanfi.tb.utils import generate_tb_keys, guess_tb
from meanfi.tb.tb import compare_dicts
@@ -40,5 +42,82 @@ def test_kwant_conversion(seed):
random_tb, list(dummy_tb.sites()), dummy_tb.symmetry.periods
)
# convert builder back to tb and compare
- random_builder_tb = builder_to_tb(random_builder)
+ random_builder_tb = builder_to_tb(random_builder, return_data=True)
compare_dicts(random_tb, random_builder_tb)
+
+
+@pytest.mark.parametrize("seed", range(repeat_number))
+def test_kwant_supercell(seed):
+ np.random.seed(seed)
+ ndim = np.random.randint(1, 3)
+ cutoff = np.random.randint(1, 3)
+ sites_in_cell = np.random.randint(1, 4)
+ ndof_per_site = [np.random.randint(1, 4) for site in range(sites_in_cell)]
+ keyList = generate_tb_keys(cutoff, ndim)
+ n_cells = np.random.randint(1, 4)
+
+ vecs = np.random.rand(ndim, ndim)
+
+ # set a dummy lattice to read sites from
+ lattice = kwant.lattice.general(
+ vecs,
+ basis=np.random.rand(sites_in_cell, ndim) @ vecs,
+ norbs=ndof_per_site,
+ )
+
+ def random_matrix_kwant_digest(n, m, k):
+ matrix = np.zeros((n, m))
+ for i in zip(it.product(range(n), range(m))):
+ matrix[*i[0]] = kwant.digest.uniform(str(n * m * np.prod(i[0]) + k))
+ return matrix
+
+ def onsite(site, alpha, beta):
+ n = site.family.norbs
+ amplitude = alpha * random_matrix_kwant_digest(n, n, 0)
+ phase = 1j * 2 * np.pi * beta * random_matrix_kwant_digest(n, n, 1)
+ onsite_matrix = amplitude * phase
+ onsite_matrix += onsite_matrix.conj().T
+ return onsite_matrix
+
+ def hopping(site1, site2, gamma, delta):
+ n1 = site1.family.norbs
+ n2 = site2.family.norbs
+ amplitude = gamma * random_matrix_kwant_digest(n1, n2, 0)
+ phase = 1j * 2 * np.pi * delta * random_matrix_kwant_digest(n1, n2, 1)
+ hopping_matrix = amplitude * phase
+ return hopping_matrix
+
+ random_builder = kwant.Builder(
+ kwant.TranslationalSymmetry(*n_cells * lattice.prim_vecs)
+ )
+ for i, sublattice in enumerate(lattice.sublattices):
+ random_builder[lattice.shape(lambda pos: True, tuple(ndim * [0]))] = onsite
+ random_builder[lattice.neighbors()] = hopping
+
+ params_num = np.random.rand(4)
+ params = dict(
+ alpha=params_num[0],
+ beta=params_num[1],
+ gamma=params_num[2],
+ delta=params_num[3],
+ )
+
+ random_tb, data = builder_to_tb(random_builder, params=params, return_data=True)
+ random_builder_test = tb_to_builder(random_tb, data["sites"], data["periods"])
+ for site_pair in zip(it.product(data["sites"], data["sites"])):
+ site1, site2 = site_pair[0]
+ if site1 == site2:
+ assert np.isclose(
+ random_builder[site1](site=site1, alpha=params["alpha"], beta=params["beta"]),
+ random_builder_test[site1],
+ ).all()
+ else:
+ try:
+ assert np.isclose(
+ random_builder[site1, site2](site1, site2, gamma=params["gamma"], delta=params["delta"]),
+ random_builder_test[site1, site2],
+ ).all()
+ except KeyError:
+ continue
+ except:
+ raise
\ No newline at end of file
--
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