def test_init_welltemp_s(self): f = [('s', 'wt', 4, (0.5, 2.0, 3.0, 4.0))] bs = BasisSet.from_sequence(funs=f, element='H', name='small wt') self.assertIsInstance(bs, BasisSet) self.assertTrue(np.allclose(bs.functions['s']['e'], np.array([16.000, 3.8984375, 1.1875, 0.50585938])))
def test_init_legendre_s(self): le_s = np.array([20.08553692, 5.29449005, 1.39561243, 0.36787944]) f = [('s', 'le', 4, (1.0, 2.0))] bs = BasisSet.from_sequence(funs=f, element='H', name='small et') self.assertIsInstance(bs, BasisSet) self.assertTrue(np.allclose(bs.functions['s']['e'], le_s))
def test_init_eventemp_df(self): f = [('d', 'et', 4, (0.5, 2.0)), ('f', 'et', 3, (1.0, 3.0))] bs = BasisSet.from_sequence(funs=f, element='H', name='small et') self.assertIsInstance(bs, BasisSet) self.assertTrue(np.allclose(bs.functions['d']['e'], np.array([4.0, 2.0, 1.0, 0.5]))) self.assertTrue(np.allclose(bs.functions['f']['e'], np.array([9.0, 3.0, 1.0])))
def test_init_eventemp_s(self): f = [('s', 'et', 5, (0.5, 2.0))] bs = BasisSet.from_sequence(funs=f, element='H', name='small et') self.assertIsInstance(bs, BasisSet) self.assertEqual(bs.name, 'small et') self.assertEqual(bs.element, 'H') self.assertTrue(np.allclose(bs.functions['s']['e'], np.array([8.0, 4.0, 2.0, 1.0, 0.5])))
def test_init_welltemp_sp(self): wt_s = np.array([30.4, 13.78515502, 6.21305899, 2.78349551, 1.24082247, 0.55241203]) wt_p = np.array([72.9, 21.58054659, 6.35310115, 1.86463574, 0.54936271]) f = [('s', 'wt', 6, (0.5, 2.0, 0.9, 1.2)), ('p', 'wt', 5, (0.5, 3.0, 0.8, 1.3))] bs = BasisSet.from_sequence(funs=f, element='H', name='small wt') self.assertIsInstance(bs, BasisSet) self.assertTrue(np.allclose(bs.functions['s']['e'], wt_s)) self.assertTrue(np.allclose(bs.functions['p']['e'], wt_p))
def test_init_mixed_formula_spd(self): et_s = np.array([8.0, 4.0, 2.0, 1.0, 0.5]) wt_p = np.array([16.000, 3.8984375, 1.1875, 0.50585938]) leg_d = np.array([36.59823444, 1.8221188, 1.56831219]) f = [('s', 'et', 5, (0.5, 2.0)), ('p', 'wt', 4, (0.5, 2.0, 3.0, 4.0)), ('d', 'le', 3, (1.0, 1.5, 1.1))] bs = BasisSet.from_sequence(funs=f, element='H', name='small et') self.assertIsInstance(bs, BasisSet) self.assertTrue(np.allclose(bs.functions['s']['e'], et_s)) self.assertTrue(np.allclose(bs.functions['p']['e'], wt_p)) self.assertTrue(np.allclose(bs.functions['d']['e'], leg_d))
def test_init_legendre_spd(self): leg_s = np.array([1.48029993e+03, 7.57611094e+00, 1.22140276e+00, 6.53769785e-01, 1.22456428e-01]) leg_p = np.array([330.29955991, 5.21663132, 4.70275331, 1.8221188]) leg_d = np.array([36.59823444, 1.8221188, 1.56831219]) f = [('s', 'le', 5, (1.0, 3.5, 1.6, 1.2)), ('p', 'le', 4, (2.0, 1.5, 1.2, 1.1)), ('d', 'le', 3, (1.0, 1.5, 1.1))] bs = BasisSet.from_sequence(funs=f, element='H', name='small et') self.assertIsInstance(bs, BasisSet) self.assertTrue(np.allclose(bs.functions['s']['e'], leg_s)) self.assertTrue(np.allclose(bs.functions['p']['e'], leg_p)) self.assertTrue(np.allclose(bs.functions['d']['e'], leg_d))
def setUp(self): fs = [('s', 'et', 4, (0.5, 2.0)), ('p', 'et', 3, (1.0, 3.0)), ('d', 'et', 2, (1.5, 4.0))] self.bs = BasisSet.from_sequence(name='test', element='H', funs=fs) self.maxDiff = None