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Sophegrid Bug Fix #495

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Merged
HKaras merged 1 commit into from
Mar 20, 2025
Merged

Sophegrid Bug Fix #495

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8 changes: 4 additions & 4 deletions deerlab/utils.py
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Original file line number Diff line number Diff line change
Expand Up @@ -885,15 +885,15 @@ def sophegrid(octants,maxphi,size,closed_phi=False):

elif octants==0: # Dinfh symmetry (quarter of meridian in xz plane)

phi = np.zeros(1,size)
phi = np.zeros(size)
theta = np.linspace(0,np.pi/2,size)
weights = -2*(2*np.pi)*np.diff(np.cos(np.concatenate([[0], np.arange(dtheta/2,np.pi/2,dtheta), [np.pi/2]]))); # sum = 4*pi

elif octants==-1: # O3 symmetry (z orientation only)

phi = 0
theta = 0
weights = 4*np.pi
phi = np.array([0])
theta = np.array([0])
weights = np.array([4*np.pi])

else:
raise ValueError('Unsupported value #d for octants.',octants)
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16 changes: 15 additions & 1 deletion test/test_utils.py
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Expand Up @@ -16,8 +16,22 @@ def test_sophegrid():
assert np.allclose(weights*4*np.pi, np.array([0.956558005801449,1.70021769237074,1.70021769237074,1.70021769237074,1.70021769237074,0.601117729884346,0.601117729884346,0.601117729884346,0.601117729884346,0.601117729884346,0.601117729884346,0.601117729884346,0.601117729884346]))

phi, theta, weights = sophegrid(1,np.pi/2,5,closed_phi=True)

assert np.allclose(weights.sum(),1)
assert np.allclose(phi, np.array([0, 0, 1.5708, 0, 0.7854, 1.5708, 0, 0.5236, 1.0472, 1.5708, 0, 0.3927, 0.7854, 1.1781, 1.5708]),rtol=1e-4)
assert np.allclose(theta, np.array([0, 0.3927, 0.3927, 0.7854, 0.7854, 0.7854, 1.1781, 1.1781, 1.1781, 1.1781, 1.5708, 1.5708, 1.5708, 1.5708, 1.5708]),rtol=1e-4)
assert np.allclose(weights*4*np.pi, np.array([0.24146, 0.93818, 0.93818, 0.86676, 1.7335, 0.86676, 0.75499, 1.51, 1.51, 0.75499, 0.30645, 0.61289, 0.61289, 0.61289, 0.30645]),rtol=1e-4)


phi, theta, weights = sophegrid(0,0,6)
assert np.allclose(weights.sum(),1)
assert np.allclose(phi, np.array([0, 0, 0, 0, 0, 0]),rtol=1e-3)
assert np.allclose(theta, np.array([0, 0.3142, 0.6283, 0.9425, 1.2566, 1.5708]),rtol=1e-3)
assert np.allclose(weights*4*np.pi, np.array([0.1547, 1.2149, 2.3110, 3.1808, 3.7392, 1.9658]),rtol=1e-3)

phi, theta, weights = sophegrid(-1,0,6)

assert np.allclose(weights.sum(),1)
assert np.allclose(phi, np.array([0]),rtol=1e-4)
assert np.allclose(theta, np.array([0]),rtol=1e-4)
assert np.allclose(weights*4*np.pi, np.array([12.5664]),rtol=1e-4)