def test_set_radial_none(self):
rf = r_f(6)
o = SphericalOrbital(1, rf)
o.set_radial()
r = np.linspace(0, 6, 400)
r0 = o.radial(r)
assert np.allclose(r0, 0)
def test_radial_func1(self):
r = np.linspace(0, 4, 300)
f = np.exp(-r)
o = SphericalOrbital(1, (r, f))
print(o)
def i_univariate(r, f):
return interp.UnivariateSpline(r, f, k=5, s=0, ext=1, check_finite=False)
def i_interp1d(r, f):
return interp.interp1d(r, f, kind='cubic', fill_value=(f[0], 0.), bounds_error=False)
def i_spline(r, f):
from functools import partial
tck = interp.splrep(r, f, k=5, s=0)
return partial(interp.splev, tck=tck, der=0, ext=1)
# Interpolation radius
R = np.linspace(0, 5, 400)
assert np.allclose(o.f(r), f)
f_default = o.f(R)
o.set_radial(r, f, interp=i_univariate)
assert np.allclose(o.f(r), f)
f_univariate = o.f(R)
o.set_radial(r, f, interp=i_interp1d)
assert np.allclose(o.f(r), f)
f_interp1d = o.f(R)
o.set_radial(r, f, interp=i_spline)
assert np.allclose(o.f(r), f)
f_spline = o.f(R)
# Checks that they are equal
assert np.allclose(f_univariate, f_interp1d)
assert np.allclose(f_univariate, f_spline)
assert np.allclose(f_univariate, f_default)
def test_set_radial1(self):
rf = r_f(6)
o = SphericalOrbital(1, rf)
with pytest.raises(ValueError):
o.set_radial(1.)
def test_set_radial1(self):
rf = r_f(6)
o = SphericalOrbital(1, rf)
o.set_radial(1.)