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_derivs_spherical(grad):
basis = ref_basis.test_basis["cc-pVDZ"]
gen_results = gg.collocation_basis(xyzw, basis, spherical=True, grad=grad)
ref_results = gg.ref.collocation_basis(xyzw, basis, spherical=True, grad=grad)
th.compare_collocation_results(gen_results, ref_results)
def test_generator_derivs_spherical(grad):
kwargs = {
"spherical_order": "cca",
"cartesian_order": "cca",
"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_generator_collocation(basis_name, spherical):
trans = "spherical" == spherical
basis = ref_basis.test_basis[basis_name]
t = time.time()
gen_results = gg.collocation_basis(xyzw, basis, spherical=trans, grad=2)
gg_time = time.time() - t
t = time.time()
ref_results = gg.ref.collocation_basis(xyzw, basis, spherical=trans, grad=2)
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)
