c_LL = np.identity(9, float)
a_Lg = gd.zeros(9)
nspins = 2
xc = XC('LDA')
for soft in [False]:
s = create_setup('Cu', xc, lmax=2)
ghat_l = s.ghat_l
ghat_Lg = create_localized_functions(ghat_l, gd, (0.54321, 0.5432, 0.543))
a_Lg[:] = 0.0
ghat_Lg.add(a_Lg, c_LL)
for l in range(3):
for m in range(2 * l + 1):
L = l**2 + m
a_g = a_Lg[L]
Q0 = gd.integrate(a_g) / sqrt(4 * pi)
Q1_m = -gd.calculate_dipole_moment(a_g) / sqrt(4 * pi / 3)
print(Q0)
if l == 0:
Q0 -= 1.0
Q1_m[:] = 0.0
elif l == 1:
Q1_m[(m + 1) % 3] -= 1.0
print(soft, l, m, Q0, Q1_m)
assert abs(Q0) < 2e-6
assert np.alltrue(abs(Q1_m) < 3e-5)
b_Lg = np.reshape(a_Lg, (9, -1))
S_LL = np.inner(b_Lg, b_Lg)
gd.comm.sum(S_LL)
S_LL.ravel()[::10] = 0.0
print(max(abs(S_LL).ravel()))
assert max(abs(S_LL).ravel()) < 3e-4
c_LL = np.identity(9, float)
a_Lg = gd.zeros(9)
nspins = 2
xc = XC('LDA')
for soft in [False]:
s = create_setup('Cu', xc, lmax=2)
ghat_l = s.ghat_l
ghat_Lg = create_localized_functions(ghat_l, gd, (0.54321, 0.5432, 0.543))
a_Lg[:] = 0.0
ghat_Lg.add(a_Lg, c_LL)
for l in range(3):
for m in range(2 * l + 1):
L = l**2 + m
a_g = a_Lg[L]
Q0 = gd.integrate(a_g) / sqrt(4 * pi)
Q1_m = -gd.calculate_dipole_moment(a_g) / sqrt(4 * pi / 3)
print Q0
if l == 0:
Q0 -= 1.0
Q1_m[:] = 0.0
elif l == 1:
Q1_m[(m + 1) % 3] -= 1.0
print soft, l, m, Q0, Q1_m
assert abs(Q0) < 2e-6
assert np.alltrue(abs(Q1_m) < 3e-5)
b_Lg = np.reshape(a_Lg, (9, -1))
S_LL = np.inner(b_Lg, b_Lg)
gd.comm.sum(S_LL)
S_LL.ravel()[::10] = 0.0
print max(abs(S_LL).ravel())
assert max(abs(S_LL).ravel()) < 3e-4
