def test_Fourier_two_atoms():
atom = Structure(symbols=['C', 'O'], positions=[(0, 0, 0), (1, 0, 0)])
four = Fourier()
four.grid.bins = [21, 2]
four.grid.set_corners(lr=[2.0, 0.0, 0.0])
four.structure = atom
expected_result = [155.08717156, 140.34558984, 101.75162784,
54.04686728, 15.45290528, 0.71132356,
15.45290528, 54.04686728, 101.75162784,
140.34558984, 155.08717156, 140.34558984,
101.75162784, 54.04686728, 15.45290528,
0.71132356, 15.45290528, 54.04686728,
101.75162784, 140.34558984, 155.08717156]
results = four.calc()
assert_array_almost_equal(results[:, 0, 0], expected_result)
results = four.calc(fast=False)
assert_array_almost_equal(results[:, 0, 0], expected_result)
four.radiation = 'xray'
expected_result = [1.95913322e+02, 1.66402201e+02, 1.01484495e+02,
4.32239232e+01, 1.19068361e+01, 3.45460097e+00,
6.43534873e+00, 1.22093365e+01, 1.64467400e+01,
1.77365894e+01, 1.61657550e+01, 1.25362565e+01,
8.00992867e+00, 3.83255349e+00, 1.01694147e+00,
6.55602457e-02, 8.51717961e-01, 2.71350261e+00,
4.72586766e+00, 6.04617986e+00, 6.20124769e+00]
results = four.calc()
assert_array_almost_equal(results[:, 0, 0], expected_result)
results = four.calc(fast=False)
assert_array_almost_equal(results[:, 0, 0], expected_result)
def test_except():
from javelin.fourier import get_ff
four = Fourier()
with pytest.raises(ValueError):
four.radiation = 'electron'
with pytest.raises(ValueError):
four.lots = 4, 1
with pytest.raises(ValueError):
get_ff(10, 'electron')
def test_Foutier_C_Ring():
cnt = Structure(symbols=['C']*12, unitcell=(8.02140913, 8.02140913, 2.42487113),
positions=[[0.75, 0.5, 0.25],
[0.69151111, 0.6606969, 0.25],
[0.625, 0.71650635, 0.75],
[0.45658796, 0.74620194, 0.75],
[0.375, 0.71650635, 0.25],
[0.26507684, 0.58550504, 0.25],
[0.25, 0.5, 0.75],
[0.30848889, 0.3393031, 0.75],
[0.375, 0.28349365, 0.25],
[0.54341204, 0.25379806, 0.25],
[0.625, 0.28349365, 0.75],
[0.73492316, 0.41449496, 0.75]])
four = Fourier()
four.grid.bins = [6, 6, 2]
four.structure = cnt
four.grid.set_corners(ll=[0.0, 0.0, 0.0],
lr=[2.0, 0.0, 0.0],
ul=[0.0, 2.0, 0.0],
tl=[0.0, 0.0, 0.5])
expected_result = [[[6.36497605e+03, 3.18248802e+03],
[5.19826149e+03, 2.62430530e+03],
[2.62792897e+03, 1.44984089e+03],
[5.38964665e+02, 4.77287745e+02],
[1.77345695e+01, 5.96777314e+01],
[5.61330978e+02, 2.13239655e-01]],
[[5.19824633e+03, 2.58464387e+03],
[4.19804025e+03, 2.08045238e+03],
[2.02566353e+03, 1.13472923e+03],
[3.43108617e+02, 3.82910389e+02],
[4.89415326e+01, 6.29938444e+01],
[5.92919274e+02, 4.58411202e+00]],
[[2.62726845e+03, 1.23823941e+03],
[2.02670888e+03, 8.48260647e+02],
[7.91958685e+02, 3.42380363e+02],
[3.33463043e+01, 5.27598283e+01],
[2.30729879e+02, 5.28798082e-01],
[7.98830713e+02, 8.58597753e+00]],
[[5.35796488e+02, 1.75090464e+02],
[3.44314604e+02, 3.58530907e+01],
[3.54586437e+01, 1.01212697e+01],
[1.11489247e+02, 1.22750858e+02],
[6.43708532e+02, 2.21345294e+02],
[1.09996108e+03, 1.70969791e+02]],
[[2.07782598e+01, 8.83691594e+01],
[4.95216290e+01, 3.06779385e+02],
[2.12904313e+02, 6.20110108e+02],
[6.00173980e+02, 8.55469020e+02],
[1.07400513e+03, 8.34634177e+02],
[1.26315718e+03, 5.49870647e+02]],
[[6.17667281e+02, 7.27129707e+02],
[6.16759232e+02, 1.22358914e+03],
[7.37019696e+02, 1.60499641e+03],
[9.37950983e+02, 1.66971853e+03],
[1.09292598e+03, 1.35970021e+03],
[1.03004758e+03, 8.27690735e+02]]]
results = four.calc()
assert_array_almost_equal(results, expected_result, 5)
results = four.calc(fast=False)
assert_array_almost_equal(results, expected_result, 5)
four.radiation = 'xray'
expected_result = [[[5.17915927e+03, 1.84520226e+03],
[4.14079683e+03, 1.49403563e+03],
[1.96612817e+03, 7.82168405e+02],
[3.64548911e+02, 2.36155155e+02],
[1.04927182e+01, 2.63280310e+01],
[2.82969419e+02, 8.20150027e-02]],
[[4.14078476e+03, 1.47145610e+03],
[3.27428489e+03, 1.16317490e+03],
[1.48473429e+03, 6.01482538e+02],
[2.27561202e+02, 1.86296052e+02],
[2.84272873e+01, 2.73553635e+01],
[2.93854508e+02, 1.73761591e+00]],
[[1.96563399e+03, 6.68012436e+02],
[1.48550048e+03, 4.49634990e+02],
[5.46390863e+02, 1.72307091e+02],
[2.08728021e+01, 2.44270522e+01],
[1.26929387e+02, 2.19188322e-01],
[3.76562850e+02, 3.11777720e+00]],
[[3.62405996e+02, 8.66322593e+01],
[2.28361053e+02, 1.74434788e+01],
[2.21950009e+01, 4.68600433e+00],
[6.35847874e+01, 5.24769977e+01],
[3.24496306e+02, 8.51325467e+01],
[4.78399877e+02, 5.79418881e+01]],
[[1.22935279e+01, 3.89858313e+01],
[2.87642316e+01, 1.33220343e+02],
[1.17123166e+02, 2.57037419e+02],
[3.02550346e+02, 3.29025546e+02],
[4.82189861e+02, 2.90671251e+02],
[4.93736251e+02, 1.70033011e+02]],
[[3.11368797e+02, 2.79664422e+02],
[3.05669741e+02, 4.63803665e+02],
[3.47425597e+02, 5.82813221e+02],
[4.07937737e+02, 5.65869815e+02],
[4.27197174e+02, 4.20451470e+02],
[3.54323772e+02, 2.29315232e+02]]]
results = four.calc()
assert_array_almost_equal(results, expected_result, 5)
results = four.calc(fast=False)
assert_array_almost_equal(results, expected_result, 5)