def test_integral_moment_first(self):
lmax = 5 #XXX use meshgrid above l=5
# Test first-order moments of the spherical harmonics
for l1, m1 in lmiter(lmax, comm=world):
s1_L = Y(l1, m1, theta_L, phi_L)
for l2, m2 in lmiter(lmax):
s2_L = Y(l2, m2, theta_L, phi_L)
# Note that weights times surface area make up for sin(theta)
v_ex = 4 * np.pi * np.vdot(s1_L, np.cos(phi_L) \
* np.sin(theta_L) * s2_L * weight_L)
v_ey = 4 * np.pi * np.vdot(s1_L, np.sin(phi_L) \
* np.sin(theta_L) * s2_L * weight_L)
v_ez = 4 * np.pi * np.vdot(s1_L, np.cos(theta_L) \
* s2_L * weight_L)
v0_ex = intYY_ex(l1, m1, l2, m2)
v0_ey = intYY_ey(l1, m1, l2, m2)
v0_ez = intYY_ez(l1, m1, l2, m2)
self.assertAlmostEqual(v_ex, v0_ex, 12, '%s != %s (l1=%2d, ' \
'm1=%2d, l2=%2d, m2=%2d)' % (v_ex,v0_ex,l1,m1,l2,m2))
self.assertAlmostEqual(v_ey, v0_ey, 12, '%s != %s (l1=%2d, ' \
'm1=%2d, l2=%2d, m2=%2d)' % (v_ey,v0_ey,l1,m1,l2,m2))
self.assertAlmostEqual(v_ez, v0_ez, 12, '%s != %s (l1=%2d, ' \
'm1=%2d, l2=%2d, m2=%2d)' % (v_ez,v0_ez,l1,m1,l2,m2))
def test_integral_derivative_theta(self):
lmax = 7
jmax = (lmax + 1)**2
ntheta = 200
nphi = 20
dtheta = np.pi / ntheta
dphi = 2 * np.pi / nphi
theta_g, phi_g = np.meshgrid( \
np.linspace(dtheta / 2, np.pi - dtheta / 2, ntheta), \
np.linspace(dphi / 2, 2 * np.pi - dphi / 2, nphi))
# Test theta-derivative of the spherical harmonics
cf = lambda lmax,l1,m1: nL + ntheta * nphi \
* sum(condYdYdtheta(l1, m1, l2, m2) for l2,m2 in lmiter(lmax))
for l1, m1 in lmiter(lmax, comm=world, cost=cf):
if cf(lmax, l1, m1) > nL:
s1_g = Y(l1, m1, theta_g, phi_g)
s1_L = Y(l1, m1, theta_L, phi_L)
for l2, m2 in lmiter(lmax):
v0_ex = intYdYdtheta_ex(l1, m1, l2, m2)
v0_ey = intYdYdtheta_ey(l1, m1, l2, m2)
v0_ez = intYdYdtheta_ez(l1, m1, l2, m2)
# Note that weights times surface area make up for sin(theta)
if condYdYdtheta(l1, m1, l2, m2):
ds2dtheta_g = dYdtheta(l2, m2, theta_g, phi_g)
v_ex = dphi * dtheta * np.vdot(s1_g, np.cos(phi_g) \
* np.cos(theta_g) * ds2dtheta_g * np.sin(theta_g))
v_ey = dphi * dtheta * np.vdot(s1_g, np.sin(phi_g) \
* np.cos(theta_g) * ds2dtheta_g * np.sin(theta_g))
v_ez = dphi * dtheta * np.vdot(s1_g, -np.sin(theta_g) \
* ds2dtheta_g * np.sin(theta_g))
del ds2dtheta_g
else:
ds2dtheta_L = dYdtheta(l2, m2, theta_L, phi_L)
v_ex = 4 * np.pi * np.vdot(s1_L, np.cos(phi_L) \
* np.cos(theta_L) * ds2dtheta_L * weight_L)
v_ey = 4 * np.pi * np.vdot(s1_L, np.sin(phi_L) \
* np.cos(theta_L) * ds2dtheta_L * weight_L)
v_ez = 4 * np.pi * np.vdot(s1_L, -np.sin(theta_L) \
* ds2dtheta_L * weight_L)
del ds2dtheta_L
self.assertAlmostEqual(v_ex, v0_ex, 3, '%s != %s (l1=%2d, ' \
'm1=%2d, l2=%2d, m2=%2d)' % (v_ex,v0_ex,l1,m1,l2,m2))
self.assertAlmostEqual(v_ey, v0_ey, 3, '%s != %s (l1=%2d, ' \
'm1=%2d, l2=%2d, m2=%2d)' % (v_ey,v0_ey,l1,m1,l2,m2))
self.assertAlmostEqual(v_ez, v0_ez, 3, '%s != %s (l1=%2d, ' \
'm1=%2d, l2=%2d, m2=%2d)' % (v_ez,v0_ez,l1,m1,l2,m2))
def test_integral_orthogonality(self):
lmax = 5 #XXX use meshgrid above l=5
# Test orthogonality of the spherical harmonics
for l1, m1 in lmiter(lmax, comm=world):
s1_L = Y(l1, m1, theta_L, phi_L)
for l2, m2 in lmiter(lmax):
s2_L = Y(l2, m2, theta_L, phi_L)
# Note that weights times surface area make up for sin(theta)
v = 4 * np.pi * np.vdot(s1_L, s2_L * weight_L)
v0 = intYY(l1, m1, l2, m2)
self.assertAlmostEqual(v, v0, 12, '%s != %s (l1=%2d, m1=%2d' \
', l2=%2d, m2=%2d)' % (v,v0,l1,m1,l2,m2))
def test_addition_theorem(self):
lmax = 9
# Test that the real spherical harmonic addition theorem holds
thetam_L = np.random.uniform(0, np.pi, size=theta_L.shape)
world.broadcast(thetam_L, 0)
phim_L = np.random.uniform(0, 2 * np.pi, size=phi_L.shape)
world.broadcast(phim_L, 0)
cosv_L = np.cos(theta_L)*np.cos(thetam_L) \
+ np.sin(theta_L)*np.sin(thetam_L)*np.cos(phi_L-phim_L)
P0_lL = np.array([legendre(l, 0, cosv_L) for l in range(lmax + 1)])
P_lL = np.zeros_like(P0_lL)
for l, m in lmiter(lmax, comm=world):
P_lL[l] += 4 * np.pi / (2*l + 1.) * Y(l, m, theta_L, phi_L) \
* Y(l, m, thetam_L, phim_L) # real so no conjugation needed
world.sum(P_lL)
self.assertAlmostEqual(np.abs(P_lL - P0_lL).max(), 0, 6)
def test_multipole_expansion(self):
lmax = 9
R = 1.0
npts = 1000
tol = 1e-9
# Solve ((R-dR)/(R+dR))**(lmax+1) = tol for dR
dR = R * (1 - tol**(1. / (lmax + 1))) / (1 + tol**(1. / (lmax + 1)))
assert abs(((R - dR) / (R + dR))**(lmax + 1) - tol) < 1e-12
# Test multipole expansion of 1/|r-r'| in real spherical harmonics
r_g = np.random.uniform(R + dR, 10 * R, size=npts)
world.broadcast(r_g, 0)
theta_g = np.random.uniform(0, np.pi, size=npts)
world.broadcast(theta_g, 0)
phi_g = np.random.uniform(0, np.pi, size=npts)
world.broadcast(phi_g, 0)
r_vg = np.empty((3, npts), dtype=float)
r_vg[0] = r_g * np.cos(phi_g) * np.sin(theta_g)
r_vg[1] = r_g * np.sin(phi_g) * np.sin(theta_g)
r_vg[2] = r_g * np.cos(theta_g)
rm_g = np.random.uniform(0, R - dR, size=npts)
world.broadcast(rm_g, 0)
thetam_g = np.random.uniform(0, np.pi, size=npts)
world.broadcast(thetam_g, 0)
phim_g = np.random.uniform(0, np.pi, size=npts)
world.broadcast(phim_g, 0)
rm_vg = np.empty((3, npts), dtype=float)
rm_vg[0] = rm_g * np.cos(phim_g) * np.sin(thetam_g)
rm_vg[1] = rm_g * np.sin(phim_g) * np.sin(thetam_g)
rm_vg[2] = rm_g * np.cos(thetam_g)
f0_g = np.sum((r_vg - rm_vg)**2, axis=0)**(-0.5)
f_g = np.zeros_like(f0_g)
for l, m in lmiter(lmax, comm=world):
f_g += 4 * np.pi / (2*l + 1.) * r_g**(-1) * (rm_g/r_g)**l \
* Y(l, m, theta_g, phi_g) * Y(l, m, thetam_g, phim_g).conj()
world.sum(f_g)
e = np.abs(f_g - f0_g).max()
self.assertAlmostEqual(e, 0, 9)
def test_convention_sign(self):
# Test sign convention of the spherical harmonics (cf. GPAW's)
from gpaw.spherical_harmonics import Y as Y0
r_L = np.ones_like(theta_L)
x_L = np.cos(phi_L)*np.sin(theta_L)
y_L = np.sin(phi_L)*np.sin(theta_L)
z_L = np.cos(theta_L)
for l,m in lmiter(6, comm=world):
s_L = Y(l,m,theta_L,phi_L)
s0_L = Y0(lm_to_L(l,m), x_L, y_L, z_L)
e = np.abs(s_L-s0_L).max()
self.assertAlmostEqual(e, 0, 12, '%.17g max. (l=%2d, m=%2d)' % (e,l,m))
def test_relation_complex(self):
# Test relation for real spherical harmonics in terms of the complex
for l, m in lmiter(9, comm=world):
if m == 0:
s_L = _Y(l, m, theta_L, phi_L)
elif m > 0:
s_L = (-1)**m * 2**0.5 * np.real(_Y(l, m, theta_L, phi_L))
else:
s_L = (-1)**abs(m) * 2**0.5 \
* np.imag(_Y(l,abs(m),theta_L,phi_L))
s0_L = Y(l, m, theta_L, phi_L)
e = np.abs(s_L - s0_L).max()
self.assertAlmostEqual(e, 0, 12, \
'%.17g max. (l=%2d, m=%2d)' % (e,l,m))