def test_wigner3j_ignore_invalid():
N = np.arange(1, 2)
K = np.arange(-2, 3)[:, np.newaxis]
with pytest.raises(ValueError):
# should raise an error
wigner3j(N * 2, K * 2, 0, 0, 0, 0, ignore_invalid=False)
# should compute
wigner3j(N * 2, K * 2, 0, 0, 0, 0, ignore_invalid=True)
def test_wigner3j_value():
# scalar test
for three_j, expected in THREE_J:
three_j = (np.array(three_j) * 2).astype(int)
actual = wigner3j(*three_j)
assert np.allclose(actual, expected)
# test vector
three_j = (np.array([thr for thr, _ in THREE_J]).T * 2).astype(int)
expected = np.array([value for _, value in THREE_J]).T
actual = wigner3j(*three_j)
assert np.allclose(actual, expected)
def w3j_vecm(l1, l2, l3, m1, m2, m3):
l1 = int(2*l1)
l2 = int(2*l2)
l3 = int(2*l3)
m1 = 2*m1
m2 = 2*m2
m3 = 2*m3
wigvals = py3nj.wigner3j(l1, l2, l3, m1, m2, m3)
return wigvals
def compute_Honl_London_factors(self, freqc):
ueps = self.map_parity_to_epsilon(freqc[:, 10])
leps = self.map_parity_to_epsilon(freqc[:, 11])
uj, lj = freqc[:, 2], freqc[:, 3]
uomega, lomega = freqc[:, 6], freqc[:, 7]
ulambda, llambda = freqc[:, 4], freqc[:, 5]
eps_expr = 1.0 + (ueps * leps * np.power(-1, 1.0 + uj - lj))
udelta = self.map_quantum_number_to_delta(ulambda)
udelta *= self.map_quantum_number_to_delta(uomega)
ldelta = self.map_quantum_number_to_delta(llambda)
ldelta *= self.map_quantum_number_to_delta(lomega)
delta_expr = 1.0 + udelta + ldelta - 2.0 * udelta * ldelta
j_expr = ((2.0 * uj) + 1.0) * ((2.0 * lj + 1.0))
two_l1 = np.int64(2 * uj)
two_l2 = 2 * np.ones(freqc.shape[0], dtype=np.int64)
two_l3 = np.int64(2 * lj)
two_m1 = np.int64(-2 * uomega)
two_m2 = np.int64(2 * (ulambda - llambda))
two_m3 = np.int64(2 * lomega)
# allows for the ambiguous sign in the 3j symbol when one of the Lambda
# quantum numbers is zero (Ref: J.K.G. Watson, JMS 252 (2008))
if (ulambda.any() == 0 and llambda.any() != 0) or \
(ulambda.any() != 0 and llambda.any() == 0):
two_m2 = np.int64(2 * (ulambda + llambda))
two_m3 = np.int64(-2 * lomega)
# set to zero the qunatum numbers that
# do not satisfy the following conditions
if (two_l1 < np.abs(two_m1)).any():
valid = 1 * ~(two_l1 < np.abs(two_m1))
two_m1 *= valid
if (two_l2 < np.abs(two_m2)).any():
valid = 1 * ~(two_l2 < np.abs(two_m2))
two_m2 *= valid
if (two_l3 < np.abs(two_m3)).any():
valid = 1 * ~(two_l3 < np.abs(two_m3))
two_m3 *= valid
wigner_3j = py3nj.wigner3j(two_l1, two_l2, two_l3, two_m1, two_m2,
two_m3)
wigner_3j_square = wigner_3j**2
hlf = 0.5 * eps_expr * delta_expr * j_expr * wigner_3j_square
return hlf
def thj(j1, j2, j3, m1, m2, m3):
"""
3-j symbol
( j1 j2 j3 )
( m1 m2 m3 )
"""
#return wigner3j(j1,j2,j3,m1,m2,m3)
return py3nj.wigner3j(int(2 * j1), int(2 * j2), int(2 * j3), int(2 * m1),
int(2 * m2), int(2 * m3))
def w3j(l1, l2, l3, m1, m2, m3):
l1 = int(2*l1)
l2 = int(2*l2)
l3 = int(2*l3)
m1 = int(2*m1)
m2 = int(2*m2)
m3 = int(2*m3)
try:
wigval = py3nj.wigner3j(l1, l2, l3, m1, m2, m3)
except ValueError:
return 0.0
return wigval
def test_wigner3j_value(ignore_invalid):
# scalar test
for three_j, expected in THREE_J:
three_j = (np.array(three_j) * 2).astype(int)
actual = wigner3j(*three_j, ignore_invalid=ignore_invalid)
assert np.allclose(actual, expected)
# broadcast the first argument
actual = wigner3j(np.array([three_j[0]])[:, np.newaxis],
*three_j[1:],
ignore_invalid=ignore_invalid)
assert np.allclose(actual, expected)
# further broadcasting
actual = wigner3j(
np.array([three_j[0]])[:, np.newaxis, np.newaxis], *three_j[1:])
assert np.allclose(actual, expected)
# test vector
three_j = (np.array([thr for thr, _ in THREE_J]).T * 2).astype(int)
expected = np.array([value for _, value in THREE_J]).T
actual = wigner3j(*three_j)
assert np.allclose(actual, expected)
def get_RgNl0_coeff_for_zdipole_field(k, R, dist, l):
ans = 0.0j
kd = k * (
R + dist
) #dist is distance between dipole and sphere surface, the translation distance d is between the two origins so dipole and sphere center
# norm = np.sqrt(rho_N(l,k*R)/k**3) #normalization
for nu in range(l - 1, l + 2):
tmp = (1j)**(1 - nu - l) * 0.5 * (2 + l * (l + 1) - nu *
(nu + 1)) * (2 * nu + 1) * np.sqrt(
3 * (2 * l + 1) / 2 / l /
(l + 1))
tmp *= py3nj.wigner3j(2 * 1, 2 * l, 2 * nu, 0, 0, 0)**2 * (
sp.spherical_jn(nu, kd) + 1j * sp.spherical_yn(nu, kd))
ans += tmp
# print(ans)
ans *= 1j * k * np.sqrt((1.0 / 6 / np.pi)) #normalization NOT included
return ans
def mp_get_normalized_RgNl0_coeff_for_zdipole_field(k, R, dist, l):
ans = mpmath.mpc(0.0j)
kd = k * (
R + dist
) #dist is distance between dipole and sphere surface, the translation distance d is between the two origins so dipole and sphere center
# norm = np.sqrt(rho_N(l,k*R)/k**3) #normalization
for nu in range(l - 1, l + 2):
tmp = (1j)**(1 - nu - l) * 0.5 * (2 + l * (l + 1) - nu * (nu + 1)) * (
2 * nu + 1) * mpmath.sqrt(3 * (2 * l + 1) / 2 / l / (l + 1))
tmp *= py3nj.wigner3j(2 * 1, 2 * l, 2 * nu, 0, 0,
0)**2 * mp_spherical_hn(nu, kd)
ans += tmp
# print(ans)
ans *= 1j * k * mpmath.sqrt((1.0 / 6 / mpmath.pi) * mp_rho_N(l, k * R) /
k**3) #normalization included in sqrt
return ans
def wigner3j(jj1, jj2, jj3, mm1, mm2, mm3):
"""
Calculate the Wigner 3-j symbol,
.. math::
\\left(\\begin{array}{ccc} j_1 & j_2 & j_3 \\\\ m_1 & m_2 & m_3 \\end{array} \\right)
Parameters
----------
jj1 : integer
Twice the value of :math:`j_1`.
jj2 : integer
Twice the value of :math:`j_2`.
jj3 : integer
Twice the value of :math:`j_3`.
mm1 : integer
Twice the value of :math:`m_1`.
mm2 : integer
Twice the value of :math:`m_2`.
mm3 : integer
Twice the value of :math:`m_3`.
Returns
-------
float
The result.
Notes
-----
This currently wraps the `py3nj <https://github.com/fujiisoup/py3nj>`_
implementation. The back-end may change in the future.
Examples
--------
>>> n2.angmom.wigner3j(2 * 20, 2 * 21, 2 * 22, 2 * 5, 2 * -15, 2 * 10)
0.032597617477982975
"""
result = py3nj.wigner3j(jj1, jj2, jj3, mm1, mm2, mm3)
return result
def test_wigner3j(half_integer):
n = 10000
n2 = 10
l2 = rng.randint(0, 40, size=n) * 2 + half_integer
l3 = rng.randint(0, 40, size=n) * 2 + half_integer
m2 = np.zeros(n, dtype=int)
m3 = np.zeros(n, dtype=int)
for i in range(n):
if l2[i] > 0:
m2[i] = rng.randint(-l2[i], l2[i]+1)
if l3[i] > 0:
m3[i] = rng.randint(-l3[i], l3[i]+1)
l, expected_all = wigner.drc3jj(l2, l3, m2, m3)
for _ in range(n2):
lindex = rng.randint(0, 40, n) * 2 - 1 + half_integer
two_l1 = l[lindex]
two_m1 = -(m2 + m3)
actual = wigner3j(two_l1, l2, l3, two_m1, m2, m3)
expected = expected_all[np.arange(len(lindex)), lindex]
assert np.allclose(actual, expected)
def find_param(coords, l, l2, L, d):
myrange = range(-l, l + 1)
myrange2 = range(-l2, l2 + 1)
param = []
neighbours = []
#find parameter for each particle a
for i, a in enumerate(coords):
sph_harm = []
sph_harm2 = []
n = []
#loop over all particles b for each particle a
for j, b in enumerate(coords):
#if a==b, don't use particle b
if i != j:
r = find_vector(a, b, L)
#check if particle b is nearest neighbour to a
if np.dot(r, r) <= d**2:
#append nearest neighbours to new list
n.append(j)
#construct spherical harmonics
theta = np.arctan2(r[1], r[0])
phi = np.arccos(r[2] / np.linalg.norm(r))
new_vec = np.array(
[special.sph_harm(m, l, theta, phi) for m in myrange])
new_vec2 = np.array([
special.sph_harm(m, l2, theta, phi) for m in myrange2
])
#append spherical harmonics to new list and carry on loop
sph_harm.append(new_vec)
sph_harm2.append(new_vec2)
#find parameter for particle a and append to parameters list
#append all neighbours to new list
neighbours.append(n)
total = sum(sph_harm)
N = len(sph_harm)
p1 = total / N
#make local invariants for l=6
q6 = A1 * np.linalg.norm(p1)
combo6 = [seq for seq in combinations(myrange, 3) if sum(seq) == 0]
combo6_list = [list(elem) for elem in combo6]
W6 = []
for u in combo6_list:
wig = py3nj.wigner3j(2 * l, 2 * l, 2 * l, 2 * u[0], 2 * u[1],
2 * u[2])
w_l = np.real(wig * p1[u[0] + 6] * p1[u[1] + 6] * p1[u[2] + 6])
W6.append(w_l)
w6 = sum(W6) / (np.linalg.norm(p1)**3)
#make local invariants for l=4
total2 = sum(sph_harm2)
N2 = len(sph_harm2)
p2 = total2 / N2
q4 = A2 * np.linalg.norm(p2)
combo4 = [seq for seq in combinations(myrange2, 3) if sum(seq) == 0]
combo4_list = [list(elem) for elem in combo4]
W4 = []
for v in combo4_list:
wig2 = py3nj.wigner3j(2 * l2, 2 * l2, 2 * l2, 2 * v[0], 2 * v[1],
2 * v[2])
w_l2 = np.real(wig2 * p2[v[0] + 4] * p2[v[1] + 4] * p2[v[2] + 4])
W4.append(w_l2)
w4 = sum(W4) / (np.linalg.norm(p2)**3)
P = [q6, q4, w6, w4]
param.append(P)
#write parameters to seperate file to be used for machine learning
with open('liquid1.8_q6q4w6w4.txt', 'ab') as file:
pickle.dump(param, file)
return param, neighbours
def obtain_parameters(coordinates):
mrange = range(-l,l+1)
nrange = range(-l2,l2+1)
parameters = []
# gives list of all spherical harmonics for each particle
# DQ using enumerate is more "pythonic" than that you were doing....
for a, i in enumerate(coordinates):
s_harm1 = []
s_harm2 = []
conc = []
# moved b = 0 outside bracket,put back if it messes things
for b, j in enumerate(coordinates):
if a != b:
r = reduce_vector(i,j,L)
if np.dot(r,r) <= neighbour_dist_sqrd:
the = np.arctan2(r[1],r[0])
phi = np.arccos(r[2]/np.linalg.norm(r))
m_vec = np.array([sc.special.sph_harm(m,l,the,phi) for m in mrange ])
n_vec = np.array([sc.special.sph_harm(m,l2,the,phi) for m in nrange ])
# gives q4 spherical harmonic aswell
s_harm1.append(m_vec)
s_harm2.append(n_vec)
#returns the spherical harmonics particle which are neighbours to the particle the spherical harmonics particle which are neighbours to the particle
param1 = (sum(s_harm1))/ (len(s_harm1))
param2 = (sum(s_harm2))/ (len(s_harm2))
#param1 and param2 are both 1d arrays (lengths 13 and 9), which contain the q6 and q4 set of vectors respectively, for one particle
#there are 500 q6m values in param1 and param2
local_inv_q6 = A1sqrt*np.linalg.norm(param1)
local_inv_q4 = A2sqrt*np.linalg.norm(param2)
#calculate w_descriptor
result1 = [seq for i in range(len(mrange), 0, -1) for seq in itertools.combinations(range(-l,l+1), 3) if sum(seq) == 0]
result2 = [seq for i in range(len(nrange), 0, -1) for seq in itertools.combinations(range(-l2,l2+1), 3) if sum(seq) == 0]
#produces w(i) matrix as list of tuples, however there are repeating tuples in the list.
out1 = set([i for i in result1])
out2 = set([i for i in result2])
#remove duplicates from list of tuples
w_l = list(out1)
w_l2 = list(out2)
#coverts set into list of unique tuples
list_of_w_l = []
list_of_w_l2 = []
for i, j in enumerate(w_l):
m1 = j[0]
m2 = j[1]
m3 = j[2]
qlm1 = param1[m1+6]
qlm2 = param1[m2+6]
qlm3 = param1[m3+6]
#corrects for index position with m values as it starts from m=-l
x = py.wigner3j(l*2, l*2, l*2, j[0]*2, j[1]*2, j[2]*2)
x1 = x*qlm1*qlm2*qlm3
list_of_w_l.append(x1)
# appends each combination of each wl(i)*qlm1*qlm2*qlm3 matrix to a list
for i, j in enumerate(w_l2):
m1 = j[0]
m2 = j[1]
m3 = j[2]
ql2m1 = param2[m1+4]
ql2m2 = param2[m2+4]
ql2m3 = param2[m3+4]
#corrects for index position with m values as it starts from m=-l
y = py.wigner3j(l2*2, l2*2, l2*2, j[0]*2, j[1]*2, j[2]*2)
y1 = y*ql2m1*ql2m2*ql2m3
list_of_w_l2.append(y1)
# appends each combination of each wl2(i)*qlm1*qlm2*qlm3 matrix to a list
w_l_loc = sum(list_of_w_l)
w_l2_loc = sum(list_of_w_l2)
# w_l(i) parameter
w_l_hat_re_im = (w_l_loc)/(np.linalg.norm(param1))**3
w_l2_hat_re_im = (w_l2_loc)/(np.linalg.norm(param2))**3
# get both real and imaginary parts of the w hat loc invaraint descriptor.
w_l_hat = np.real(w_l_hat_re_im)
w_l2_hat = np.real(w_l2_hat_re_im)
li = np.append(local_inv_q6,local_inv_q4)
li_list = li.tolist()
q6q4w6w4 = li_list + [w_l_hat, w_l2_hat]
#appends all 4 descriptors to 1 list for each particle
parameters.append(q6q4w6w4)
#appends all descriptors to 1 list with 4 descriptors for each of the 500 particles
with open('q6q4w6w4_loc_inv_misaligned_quench.txt', 'ab') as filehandle:
# store the data as binary data stream
#ab instead of wb, so it doesnt overwrite parameters
pickle.dump(parameters, filehandle)
return parameters
#if os.path.exists(ovr_fileName):
# sys.exit(0)
for l1 in np.arange(maxJ + 1):
for m1_ in np.arange(-1 * l1, l1 + 1):
m1 = -1 * m1_
m2 = -1 * (m1 + M)
if np.amax(np.abs(np.array([m2, l1 - L]))) > np.amin([maxJ, l1 + L]):
continue
for l2 in np.arange(np.amax(np.abs(np.array([m2, l1 - L]))),
np.amin([maxJ, l1 + L]) + 1):
if np.abs(m2) > l2:
continue
integral = ((-1)**m1)*np.sqrt((2*l1+1)*(2*L+1)*(2*l2+1)/(4*np.pi))\
*py3nj.wigner3j(2*l1,2*L,2*l2,0,0,0)\
*py3nj.wigner3j(2*l1,2*L,2*l2,2*m1,2*M,2*m2)
if integral:
overlap.append(integral)
indices.append(np.array([[l1, m1, l2, m2]]))
ovr = np.real(np.array(overlap)).astype(np.double)
ind = np.concatenate(indices, axis=0).astype(np.int32)
#for o,i in zip(ovr,ind):
# print(o,i)
ovr.tofile(ovr_fileName)
ind_fileName += "_bins[" + str(ind.shape[0]) + "," + str(
ind.shape[1]) + "].dat"
def gaunt_for(two_l1, two_l2, two_l3, two_m1, two_m2, two_m3): return ((two_l1+1)*(two_l2+1)*(two_l3+1)/(4*np.pi))**0.5*wigner3j(two_l1,two_l2,two_l3,two_m1,two_m2,two_m3)*wigner3j(two_l1,two_l2,two_l3,0,0,0)
