def test_becke_infinite(self):
"""Test becke transformation when inf generated."""
inf_array = np.linspace(-1, 1, 21)
R = BeckeTF.find_parameter(inf_array, 0.1, 1.2)
btf = BeckeTF(0.1, R)
tf_array = btf.transform(inf_array, trim_inf=True)
inv_array = btf.inverse(tf_array)
assert_allclose(inv_array, inf_array)
def test_becke_transform(self):
"""Test becke transformation."""
btf = BeckeTF(0.1, 1.1)
tf_array = btf.transform(self.array)
single_v = btf.transform(self.num)
single_v2 = btf.transform(self.num_2)
new_array = btf.inverse(tf_array)
assert_allclose(new_array, self.array)
assert_allclose(tf_array[0], single_v)
assert_allclose(tf_array[-1], single_v2)
# test tf and inverse
self._transform_and_inverse(-1, 1, btf)
def test_becke_infinite(self):
"""Test becke transformation when inf generated."""
inf_array = np.linspace(-1, 1, 21)
R = BeckeTF.find_parameter(inf_array, 0.1, 1.2)
btf = BeckeTF(0.1, R, trim_inf=True)
tf_array = btf.transform(inf_array)
inv_array = btf.inverse(tf_array)
assert_allclose(inv_array, inf_array)
# extra test for neg inf
# test for number
result = btf._convert_inf(-np.inf)
assert_almost_equal(result, -1e16)
result = btf._convert_inf(np.inf)
assert_almost_equal(result, 1e16)
# test for array
test_array = np.random.rand(5)
test_array[3] = -np.inf
result = btf._convert_inf(test_array)
assert_almost_equal(result[3], -1e16)
test_array[3] = np.inf
result = btf._convert_inf(test_array)
assert_almost_equal(result[3], 1e16)
def test_becke_transform(self):
"""Test becke transformation."""
btf = BeckeTF(0.1, 1.1)
tf_array = btf.transform(self.array)
new_array = btf.inverse(tf_array)
assert_allclose(new_array, self.array)