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import pytest
import numpy as np
from dynasor.core.reciprocal import calc_rho_q, calc_rho_j_q
# Setup test arrays and inputs
@pytest.fixture
def xvq():
Nx = 4
Nq = 5
np.random.seed(42)
x = np.random.normal(size=(Nx, 3))
v = np.random.normal(size=(Nx, 3))
q = np.random.normal(size=(Nq, 3))
return x, v, q
def test_rho_j_q(xvq):
x, v, q = xvq
rho_q, rho_j_q = calc_rho_j_q(x, v, q)
rho_q2 = calc_rho_q(x, q)
assert np.allclose(rho_q, rho_q2)
Nx = x.shape[0]
rho_q_target = Nx**0.5 * np.array([1.6509947-0.7272682j,
1.74291595+0.81511274j,
1.16879217-0.98689153j,
1.00661299-1.40743052j,
1.06588947+0.44672131j])
rho_j_q_target = Nx**0.5 * np.array(
[[-0.72463296+0.13571632j, -1.56724203+1.27085398j, -0.29899287+0.34897803j],
[-0.60871115-0.37439687j, -1.96631866-0.60202257j, -0.62226018-0.17672867j],
[-0.40649785+0.10510835j, -1.53524612+0.6491588j, -0.31563418+1.30276366j],
[-0.50810342+0.40748936j, -0.76088817+1.75737831j, -0.11795971+0.63627665j],
[-0.4026586-0.18057006j, -1.68535262+0.40104027j, -0.01598231-0.55236761j]])
assert np.allclose(rho_q, rho_q_target)
assert np.allclose(rho_j_q, rho_j_q_target)
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