def test_generator_orbitals_am(spherical, am):
kwargs = {
"spherical_order": "cca",
"cartesian_order": "cca",
"spherical": spherical,
"grad": 0
}
# Build a single orbital
coeffs = [
0.44135347600549724, 0.6934968471367846, 0.6641842253258472, 0.0001
]
exponents = [38.36, 5.77, 1.24, 1.e-2]
center = [0., 0., 0.]
L = am
ret = gg.collocation(xyzw, L, coeffs, exponents, center, **kwargs)["PHI"]
orb = np.random.rand(3, ret.shape[0])
bench = np.dot(orb, ret)
del kwargs["grad"]
ret = gg.orbital(orb, xyzw, L, coeffs, exponents, center, **kwargs)
# Compare the results
th.compare_collocation_results({"ORBITALS": bench}, {"ORBITALS": ret})
#center = np.array([5, 5, 5])
center = np.array([0, 0, 0], dtype=np.double)
### Points
# Call pyGG
gg_out = build_out(nvals, npoints, 0)
tran_out = build_out(npoints, nvals, 0)
t = time.time()
if do_transpose:
transpose_dict(gg_out, tran_out)
gg.collocation(xyz,
L,
coefs,
exps,
center,
grad=0,
spherical=spherical,
out=gg_out)
#gg_out["PHI"] = gg_out["PHI"].copy().reshape(npoints, nvals).T
ctime = (time.time() - t)
# Call NP GG
t = time.time()
np_out = gg.ref.collocation(xyz,
L,
coefs,
exps,
center,
grad=0,
spherical=spherical,