def test_generator_collocation(basis_name, spherical):
trans = "spherical" == spherical
kwargs = {
"spherical_order": gg.spherical_order(),
"cartesian_order": gg.cartesian_order(),
"spherical": trans,
"grad": 2
}
basis = ref_basis.test_basis[basis_name]
t = time.time()
gen_results = gg.collocation_basis(xyzw, basis, **kwargs)
gg_time = time.time() - t
t = time.time()
ref_results = gg.ref.collocation_basis(xyzw, basis, **kwargs)
ref_time = time.time() - t
# Print time with py.test -s flags
print("")
print("%s-%s time REF: %8.4f GG: %8.4f" %
(basis_name, spherical, ref_time, gg_time))
th.compare_collocation_results(gen_results, ref_results)
def test_generator_orbital(basis_name, spherical):
trans = "spherical" == spherical
kwargs = {
"spherical_order": gg.spherical_order(),
"cartesian_order": gg.cartesian_order(),
"spherical": trans,
"grad": 0
}
basis = ref_basis.test_basis[basis_name]
t = time.time()
phi = gg.collocation_basis(xyzw, basis, **kwargs)["PHI"]
orbs = np.random.rand(5, phi.shape[0])
benchmark = np.dot(orbs, phi)
ref_time = time.time() - t
t = time.time()
del kwargs["grad"]
ref_results = gg.orbital_basis(orbs, xyzw, basis, **kwargs)
gg_time = time.time() - t
# Print time with py.test -s flags
print("")
print("%s-%s time REF: %8.4f GG: %8.4f" % (basis_name, spherical, ref_time, gg_time))
# print(benchmark)
# print(ref_results)
th.compare_collocation_results({"ORBITALS": benchmark}, {"ORBITALS": ref_results})
def test_generator_orbitals_am(spherical, am):
kwargs = {
"spherical_order": gg.spherical_order(),
"cartesian_order": gg.cartesian_order(),
"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})
def test_generator_derivs_spherical(grad):
kwargs = {
"spherical_order": gg.spherical_order(),
"cartesian_order": gg.cartesian_order(),
"spherical": True,
"grad": grad
}
basis = ref_basis.test_basis["cc-pVDZ"]
gen_results = gg.collocation_basis(xyzw, basis, **kwargs)
ref_results = gg.ref.collocation_basis(xyzw, basis, **kwargs)
th.compare_collocation_results(gen_results, ref_results)
def test_spherical_order():
assert gg.spherical_order() in ["gaussian", "cca"]