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)