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,