def hgp_vertical_factory(self, r, g1, g2, g3, g4):
d_1 = g1.contraction
d_3 = g3.contraction
a_1 = g1.exponent
a_3 = g3.exponent
r_1 = g1.coordinates
r_3 = g3.coordinates
l_1 = g1.integral_exponents
l_3 = g3.integral_exponents
if r == 0:
g1xm1 = PrimitiveBasis(d_1, a_1, r_1, (l_1[0] - 1, l_1[1], l_1[2]))
g1xm2 = PrimitiveBasis(d_1, a_1, r_1, (l_1[0] - 2, l_1[1], l_1[2]))
g3xm1 = PrimitiveBasis(d_3, a_3, r_3, (l_3[0] - 1, l_3[1], l_3[2]))
return g1xm1, g2, g3, g4, g1xm2, g3xm1
elif r == 1:
g1ym1 = PrimitiveBasis(d_1, a_1, r_1, (l_1[0], l_1[1] - 1, l_1[2]))
g1ym2 = PrimitiveBasis(d_1, a_1, r_1, (l_1[0], l_1[1] - 2, l_1[2]))
g3ym1 = PrimitiveBasis(d_3, a_3, r_3, (l_3[0], l_3[1] - 1, l_3[2]))
return g1ym1, g2, g3, g4, g1ym2, g3ym1
elif r == 2:
g1zm1 = PrimitiveBasis(d_1, a_1, r_1, (l_1[0], l_1[1], l_1[2] - 1))
g1zm2 = PrimitiveBasis(d_1, a_1, r_1, (l_1[0], l_1[1], l_1[2] - 2))
g3zm1 = PrimitiveBasis(d_3, a_3, r_3, (l_3[0], l_3[1], l_3[2] - 1))
return g1zm1, g2, g3, g4, g1zm2, g3zm1
def test_del_operate_on_gaussian_returns_s_orbital_2(self):
primitive_gaussian = PrimitiveBasis(0.15432897, 3.42525091,
(0, 0, 0.7316), (0, 0, 0))
array = del_operator(primitive_gaussian)
testing.assert_approx_equal(array[1].contraction, -23.46468759, 7)
self.assertEqual(array[1].exponent, 3.42525091)
self.assertEqual(array[1].integral_exponents, (2, 0, 0))
self.assertEqual(array[1].coordinates, (0, 0, 0.7316))
def horizontal_recursion(self, r, g1, g2, g3, g4):
g1a1 = g2m1 = None
out2 = 0
d_1 = g1.contraction
d_2 = g2.contraction
a_1 = g1.exponent
a_2 = g2.exponent
r_1 = g1.coordinates
r_2 = g2.coordinates
l_1 = g1.integral_exponents
l_2 = g2.integral_exponents
if r == 0:
g1a1 = PrimitiveBasis(d_1, a_1, r_1, (l_1[0] + 1, l_1[1], l_1[2]))
g2m1 = PrimitiveBasis(d_2, a_2, r_2, (l_2[0] - 1, l_2[1], l_2[2]))
elif r == 1:
g1a1 = PrimitiveBasis(d_1, a_1, r_1, (l_1[0], l_1[1] + 1, l_1[2]))
g2m1 = PrimitiveBasis(d_2, a_2, r_2, (l_2[0], l_2[1] - 1, l_2[2]))
elif r == 2:
g1a1 = PrimitiveBasis(d_1, a_1, r_1, (l_1[0], l_1[1], l_1[2] + 1))
g2m1 = PrimitiveBasis(d_2, a_2, r_2, (l_2[0], l_2[1], l_2[2] - 1))
out1 = self.hgp_begin_horizontal(g1a1, g2m1, g3, g4)
if r_1[r] != r_2[r]:
out2 = (r_1[r] - r_2[r]) * self.hgp_begin_horizontal(
g1, g2m1, g3, g4)
return out1 + out2
def gaussian_product(gaussian1, gaussian2):
d_1 = gaussian1.contraction
a_1 = gaussian1.exponent
l_1 = gaussian1.integral_exponents
r_1 = gaussian1.coordinates
d_2 = gaussian2.contraction
a_2 = gaussian2.exponent
l_2 = gaussian2.integral_exponents
r_2 = gaussian2.coordinates
d_3 = d_1 * d_2
a_3 = a_1 + a_2
l_3 = (l_1[0] + l_2[0], l_1[1] + l_2[1], l_1[2] + l_2[2])
r_3 = (a_1 * r_1[0] + a_2 * r_2[0]) / a_3, (
a_1 * r_1[1] + a_2 * r_2[1]) / a_3, (a_1 * r_1[2] + a_2 * r_2[2]) / a_3
return PrimitiveBasis(d_3, a_3, r_3, l_3)
def del_operator(primitive_gaussian):
primitive_array = []
l = primitive_gaussian.integral_exponents[0]
m = primitive_gaussian.integral_exponents[1]
n = primitive_gaussian.integral_exponents[2]
a = primitive_gaussian.exponent
coordinates = primitive_gaussian.coordinates
contraction = a * ((2 * (l + m + n)) + 3)
primitive_basis = PrimitiveBasis(contraction, a, coordinates, (l, m, n))
primitive_array.append(primitive_basis)
contraction = -2 * a**2
primitive_basis = PrimitiveBasis(contraction, a, coordinates,
(l + 2, m, n))
primitive_array.append(primitive_basis)
primitive_basis = PrimitiveBasis(contraction, a, coordinates,
(l, m + 2, n))
primitive_array.append(primitive_basis)
primitive_basis = PrimitiveBasis(contraction, a, coordinates,
(l, m, n + 2))
primitive_array.append(primitive_basis)
if l >= 2:
contraction = -(1 / 2) * (l * (l - 1))
primitive_basis = PrimitiveBasis(contraction, a, coordinates,
(l - 2, m, n))
primitive_array.append(primitive_basis)
if m >= 2:
contraction = -(1 / 2) * (m * (m - 1))
primitive_basis = PrimitiveBasis(contraction, a, coordinates,
(l, m - 2, n))
primitive_array.append(primitive_basis)
if n >= 2:
contraction = -(1 / 2) * (n * (n - 1))
primitive_basis = PrimitiveBasis(contraction, a, coordinates,
(l, m, n - 2))
primitive_array.append(primitive_basis)
return primitive_array
def os_gaussian_factory(self, r, g1, g2, g3, g4):
d_1 = g1.contraction
d_2 = g2.contraction
d_3 = g3.contraction
d_4 = g4.contraction
a_1 = g1.exponent
a_2 = g2.exponent
a_3 = g3.exponent
a_4 = g4.exponent
r_1 = g1.coordinates
r_2 = g2.coordinates
r_3 = g3.coordinates
r_4 = g4.coordinates
l_1 = g1.integral_exponents
l_2 = g2.integral_exponents
l_3 = g3.integral_exponents
l_4 = g4.integral_exponents
if r == 0:
g1x1 = PrimitiveBasis(d_1, a_1, r_1, (l_1[0] - 1, l_1[1], l_1[2]))
g1x2 = PrimitiveBasis(d_1, a_1, r_1, (l_1[0] - 2, l_1[1], l_1[2]))
g2x1 = PrimitiveBasis(d_2, a_2, r_2, (l_2[0] - 1, l_2[1], l_2[2]))
g3x1 = PrimitiveBasis(d_3, a_3, r_3, (l_3[0] - 1, l_3[1], l_3[2]))
g4x1 = PrimitiveBasis(d_4, a_4, r_4, (l_4[0] - 1, l_4[1], l_4[2]))
return g1x1, g2, g3, g4, g1x2, g2x1, g3x1, g4x1
elif r == 1:
g1y1 = PrimitiveBasis(d_1, a_1, r_1, (l_1[0], l_1[1] - 1, l_1[2]))
g1y2 = PrimitiveBasis(d_1, a_1, r_1, (l_1[0], l_1[1] - 2, l_1[2]))
g2y1 = PrimitiveBasis(d_2, a_2, r_2, (l_2[0], l_2[1] - 1, l_2[2]))
g3y1 = PrimitiveBasis(d_3, a_3, r_3, (l_3[0], l_3[1] - 1, l_3[2]))
g4y1 = PrimitiveBasis(d_4, a_4, r_4, (l_4[0], l_4[1] - 1, l_4[2]))
return g1y1, g2, g3, g4, g1y2, g2y1, g3y1, g4y1
elif r == 2:
g1z1 = PrimitiveBasis(d_1, a_1, r_1, (l_1[0], l_1[1], l_1[2] - 1))
g1z2 = PrimitiveBasis(d_1, a_1, r_1, (l_1[0], l_1[1], l_1[2] - 2))
g2z1 = PrimitiveBasis(d_2, a_2, r_2, (l_2[0], l_2[1], l_2[2] - 1))
g3z1 = PrimitiveBasis(d_3, a_3, r_3, (l_3[0], l_3[1], l_3[2] - 1))
g4z1 = PrimitiveBasis(d_4, a_4, r_4, (l_4[0], l_4[1], l_4[2] - 1))
return g1z1, g2, g3, g4, g1z2, g2z1, g3z1, g4z1
def test_del_operate_on_s_gaussian_returns_four_gaussians(self):
primitive_gaussian = PrimitiveBasis(0.15432897, 3.42525091,
(0, 0, 0.7316), (0, 0, 0))
array = del_operator(primitive_gaussian)
self.assertEqual(len(array), 4)
def test_expand_normalisation_returns_the_normalisation_of_a_gaussian_1(
self):
primitive_gaussian = PrimitiveBasis(0.15432897, 3.42525091,
(0, 0, 0.7316), (0, 0, 0))
testing.assert_approx_equal(primitive_gaussian.normalisation,
1.794441832218435, 7)
def test_expand_normalisation_returns_the_normalisation_of_a_gaussian_6(
self):
primitive_gaussian = PrimitiveBasis(0.44463454, 0.48084429,
(0, 0, 0.7316), (0, 0, 0))
testing.assert_approx_equal(primitive_gaussian.normalisation,
0.41154131374122654, 7)
def test_expand_normalisation_returns_the_normalisation_of_a_gaussian_5(
self):
primitive_gaussian = PrimitiveBasis(0.53532814, 1.77669115,
(0, 0, 0.7316), (0, 0, 0))
testing.assert_approx_equal(primitive_gaussian.normalisation,
1.0967787981767012, 7)
def test_expand_normalisation_returns_the_normalisation_of_a_gaussian_4(
self):
primitive_gaussian = PrimitiveBasis(0.15432897, 9.75393461,
(0, 0, 0.7316), (0, 0, 0))
testing.assert_approx_equal(primitive_gaussian.normalisation,
3.9336432656254527, 7)
def test_expand_normalisation_returns_the_normalisation_of_a_gaussian_3(
self):
primitive_gaussian = PrimitiveBasis(0.44463454, 0.16885540,
(0, 0, 0.7316), (0, 0, 0))
testing.assert_approx_equal(primitive_gaussian.normalisation,
0.18773545851092535, 7)
def test_expand_normalisation_returns_the_normalisation_of_a_gaussian_2(
self):
primitive_gaussian = PrimitiveBasis(0.53532814, 0.62391373,
(0, 0, 0.7316), (0, 0, 0))
testing.assert_approx_equal(primitive_gaussian.normalisation,
0.5003264923314032, 7)
def expand_basis_set(file_list, coordinates):
basis_list = []
for a in range(len(file_list)):
if file_list[a][0] == 'S':
primitive_basis_s_list = []
for b in range(1, len(file_list[a])):
primitive_basis = PrimitiveBasis(file_list[a][b][0],
file_list[a][b][1],
coordinates, (0, 0, 0))
primitive_basis_s_list.append(primitive_basis)
basis_s = Basis(primitive_basis_s_list, coordinates, (0, 0, 0))
basis_list.append(basis_s)
elif file_list[a][0] == 'L':
primitive_basis_s_list = []
primitive_basis_px_list = []
primitive_basis_py_list = []
primitive_basis_pz_list = []
for b in range(1, len(file_list[a])):
primitive_basis_s = PrimitiveBasis(file_list[a][b][0],
file_list[a][b][1],
coordinates, (0, 0, 0))
primitive_basis_px = PrimitiveBasis(file_list[a][b][2],
file_list[a][b][1],
coordinates, (1, 0, 0))
primitive_basis_py = PrimitiveBasis(file_list[a][b][2],
file_list[a][b][1],
coordinates, (0, 1, 0))
primitive_basis_pz = PrimitiveBasis(file_list[a][b][2],
file_list[a][b][1],
coordinates, (0, 0, 1))
primitive_basis_s_list.append(primitive_basis_s)
primitive_basis_px_list.append(primitive_basis_px)
primitive_basis_py_list.append(primitive_basis_py)
primitive_basis_pz_list.append(primitive_basis_pz)
basis_s = Basis(primitive_basis_s_list, coordinates, (0, 0, 0))
basis_px = Basis(primitive_basis_px_list, coordinates, (1, 0, 0))
basis_py = Basis(primitive_basis_py_list, coordinates, (0, 1, 0))
basis_pz = Basis(primitive_basis_pz_list, coordinates, (0, 0, 1))
basis_list.append(basis_s)
basis_list.append(basis_px)
basis_list.append(basis_py)
basis_list.append(basis_pz)
elif file_list[a][0] == 'P':
primitive_basis_px_list = []
primitive_basis_py_list = []
primitive_basis_pz_list = []
for b in range(1, len(file_list[a])):
primitive_basis_px = PrimitiveBasis(file_list[a][b][0],
file_list[a][b][1],
coordinates, (1, 0, 0))
primitive_basis_py = PrimitiveBasis(file_list[a][b][0],
file_list[a][b][1],
coordinates, (0, 1, 0))
primitive_basis_pz = PrimitiveBasis(file_list[a][b][0],
file_list[a][b][1],
coordinates, (0, 0, 1))
primitive_basis_px_list.append(primitive_basis_px)
primitive_basis_py_list.append(primitive_basis_py)
primitive_basis_pz_list.append(primitive_basis_pz)
basis_px = Basis(primitive_basis_px_list, coordinates, (1, 0, 0))
basis_py = Basis(primitive_basis_py_list, coordinates, (0, 1, 0))
basis_pz = Basis(primitive_basis_pz_list, coordinates, (0, 0, 1))
basis_list.append(basis_px)
basis_list.append(basis_py)
basis_list.append(basis_pz)
elif file_list[a][0] == 'D':
primitive_basis_dxx_list = []
primitive_basis_dyy_list = []
primitive_basis_dzz_list = []
primitive_basis_dxy_list = []
primitive_basis_dxz_list = []
primitive_basis_dyz_list = []
for b in range(1, len(file_list[a])):
primitive_basis_dxx = PrimitiveBasis(file_list[a][b][0],
file_list[a][b][1],
coordinates, (2, 0, 0))
primitive_basis_dyy = PrimitiveBasis(file_list[a][b][0],
file_list[a][b][1],
coordinates, (0, 2, 0))
primitive_basis_dzz = PrimitiveBasis(file_list[a][b][0],
file_list[a][b][1],
coordinates, (0, 0, 2))
primitive_basis_dxy = PrimitiveBasis(file_list[a][b][0],
file_list[a][b][1],
coordinates, (1, 1, 0))
primitive_basis_dxz = PrimitiveBasis(file_list[a][b][0],
file_list[a][b][1],
coordinates, (1, 0, 1))
primitive_basis_dyz = PrimitiveBasis(file_list[a][b][0],
file_list[a][b][1],
coordinates, (0, 1, 1))
primitive_basis_dxx_list.append(primitive_basis_dxx)
primitive_basis_dyy_list.append(primitive_basis_dyy)
primitive_basis_dzz_list.append(primitive_basis_dzz)
primitive_basis_dxy_list.append(primitive_basis_dxy)
primitive_basis_dxz_list.append(primitive_basis_dxz)
primitive_basis_dyz_list.append(primitive_basis_dyz)
basis_dxx = Basis(primitive_basis_dxx_list, coordinates, (2, 0, 0))
basis_dyy = Basis(primitive_basis_dyy_list, coordinates, (0, 2, 0))
basis_dzz = Basis(primitive_basis_dzz_list, coordinates, (0, 0, 2))
basis_dxy = Basis(primitive_basis_dxy_list, coordinates, (1, 1, 0))
basis_dxz = Basis(primitive_basis_dxz_list, coordinates, (1, 0, 1))
basis_dyz = Basis(primitive_basis_dyz_list, coordinates, (0, 1, 1))
basis_list.append(basis_dxx)
basis_list.append(basis_dyy)
basis_list.append(basis_dzz)
basis_list.append(basis_dxy)
basis_list.append(basis_dxz)
basis_list.append(basis_dyz)
return basis_list