def test_symmetry_moments():
coordinates, numbers, links, cell, symmetry = get_fake_example()
# setup rotated multipole moments
m0 = get_pentagon_moments()
m00 = m0.copy()
m01 = rotate_cartesian_moments_all(symmetry.generators[1][:,:3], m0)
m1 = get_pentagon_moments(get_random_rotation())
# perturb them in a controlled way
m00[0] += 0.1
m01[0] -= 0.1
m00[1] += 0.1
m01[2] -= 0.1
# run analysis
aim_results = {
'cartesian_multipoles': np.array([m00, m01, m1]),
}
sym_results = symmetry_analysis(coordinates, cell, symmetry, aim_results)
# check results
assert len(sym_results) == 1
stats = sym_results['cartesian_multipoles']
assert abs(stats[:,0] - [m0, m1]).max() < 1e-10
assert abs(stats[1,1]).max() < 1e-10
assert abs(stats[0,1,:2] - np.std([-0.1, 0.1])).max() < 1e-10
assert abs(stats[0,1,2:]).max() < 1e-10
def test_rotate_cartesian_moments_general():
for i in xrange(10):
rmat = get_rotation_matrix(np.array([1,1,1]), 2.0*np.pi/3)
m0 = get_pentagon_moments()
m1 = get_pentagon_moments(rmat)
m2 = rotate_cartesian_moments(m0, rmat)
assert abs(m1 - m2).max() < 1e-10
def test_rotate_cartesian_moments_pentagon_general():
for i in xrange(10):
rmat = get_random_rotation()
m0 = get_pentagon_moments()
m1 = get_pentagon_moments(rmat)
m2 = rotate_cartesian_moments_all(rmat, m0)
assert abs(m1 - m2).max() < 1e-10
def test_rotate_cartesian_moments_pentagon_general():
for i in xrange(10):
rmat = get_random_rotation()
m0 = get_pentagon_moments()
m1 = get_pentagon_moments(rmat)
m2 = rotate_cartesian_moments_all(rmat, m0)
assert abs(m1 - m2).max() < 1e-10
def test_symmetry_moments():
coordinates, numbers, links, cell, symmetry = get_fake_example()
# setup rotated multipole moments
m0 = get_pentagon_moments()
m00 = m0.copy()
m01 = rotate_cartesian_moments_all(symmetry.generators[1][:, :3], m0)
m1 = get_pentagon_moments(get_random_rotation())
# perturb them in a controlled way
m00[0] += 0.1
m01[0] -= 0.1
m00[1] += 0.1
m01[2] -= 0.1
# run analysis
aim_results = {
'cartesian_multipoles': np.array([m00, m01, m1]),
}
sym_results = symmetry_analysis(coordinates, cell, symmetry, aim_results)
# check results
assert len(sym_results) == 1
stats = sym_results['cartesian_multipoles']
assert abs(stats[:, 0] - [m0, m1]).max() < 1e-10
assert abs(stats[1, 1]).max() < 1e-10
assert abs(stats[0, 1, :2] - np.std([-0.1, 0.1])).max() < 1e-10
assert abs(stats[0, 1, 2:]).max() < 1e-10
def test_rotate_cartesian_moments_general():
for i in xrange(10):
rmat = get_rotation_matrix(np.array([1, 1, 1]), 2.0 * np.pi / 3)
m0 = get_pentagon_moments()
m1 = get_pentagon_moments(rmat)
m2 = rotate_cartesian_moments(m0, rmat)
assert abs(m1 - m2).max() < 1e-10
def test_rotate_cartesian_moments_mult():
for mult in 2, 3, 4, 5, 6, 7:
axis = np.random.normal(0, 1, 3)
rmat = get_rotation_matrix(axis, 2.0*np.pi/mult)
m0 = get_pentagon_moments()
m1 = get_pentagon_moments()
for i in xrange(mult):
m1 = rotate_cartesian_moments(m1, rmat)
assert abs(m0 - m1).max() < 1e-10
def test_rotate_cartesian_moments_mult():
for mult in 2, 3, 4, 5, 6, 7:
axis = np.random.normal(0, 1, 3)
rmat = get_rotation_matrix(axis, 2.0 * np.pi / mult)
m0 = get_pentagon_moments()
m1 = get_pentagon_moments()
for i in xrange(mult):
m1 = rotate_cartesian_moments(m1, rmat)
assert abs(m0 - m1).max() < 1e-10
