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fix docstrings in hf module #1853

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Nov 4, 2021
Merged

fix docstrings in hf module #1853

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3bc4ada
fix hf docstrings
albi3ro Nov 4, 2021
601af72
Update pennylane/hf/hartree_fock.py
albi3ro Nov 4, 2021
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6 changes: 3 additions & 3 deletions pennylane/hf/hamiltonian.py
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Original file line number Diff line number Diff line change
Expand Up @@ -82,7 +82,7 @@ def generate_electron_integrals(mol, core=None, active=None):
>>> geometry = np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]], requires_grad = False)
>>> alpha = np.array([[3.42525091, 0.62391373, 0.1688554],
>>> [3.42525091, 0.62391373, 0.1688554]], requires_grad=True)
>>> mol = Molecule(symbols, geometry, alpha=alpha)
>>> mol = qml.hf.Molecule(symbols, geometry, alpha=alpha)
>>> args = [alpha]
>>> generate_electron_integrals(mol)(*args)
(1.0,
Expand Down Expand Up @@ -157,7 +157,7 @@ def generate_fermionic_hamiltonian(mol, cutoff=1.0e-12, core=None, active=None):
>>> geometry = np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]], requires_grad = False)
>>> alpha = np.array([[3.42525091, 0.62391373, 0.1688554],
>>> [3.42525091, 0.62391373, 0.1688554]], requires_grad=True)
>>> mol = Molecule(symbols, geometry, alpha=alpha)
>>> mol = qml.hf.Molecule(symbols, geometry, alpha=alpha)
>>> args = [alpha]
>>> h = generate_fermionic_hamiltonian(mol)(*args)
"""
Expand Down Expand Up @@ -220,7 +220,7 @@ def generate_hamiltonian(mol, cutoff=1.0e-12, core=None, active=None):
>>> geometry = np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]], requires_grad = False)
>>> alpha = np.array([[3.42525091, 0.62391373, 0.1688554],
>>> [3.42525091, 0.62391373, 0.1688554]], requires_grad=True)
>>> mol = Molecule(symbols, geometry, alpha=alpha)
>>> mol = qml.hf.Molecule(symbols, geometry, alpha=alpha)
>>> args = [alpha]
>>> h = generate_hamiltonian(mol)(*args)
>>> h.terms[0]
Expand Down
12 changes: 6 additions & 6 deletions pennylane/hf/hartree_fock.py
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Expand Up @@ -102,10 +102,10 @@ def generate_scf(mol, n_steps=50, tol=1e-8):
>>> symbols = ['H', 'H']
>>> geometry = np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]], requires_grad = False)
>>> alpha = np.array([[3.42525091, 0.62391373, 0.1688554],
>>> [3.42525091, 0.62391373, 0.1688554]], requires_grad=True),
>>> mol = Molecule(symbols, geometry, alpha=alpha)
>>> [3.42525091, 0.62391373, 0.1688554]], requires_grad=True)
>>> mol = qml.hf.Molecule(symbols, geometry, alpha=alpha)
>>> args = [alpha]
>>> v_fock, coeffs, fock_matrix, h_core, repulsion_tensor = generate_hartree_fock(mol)(*args)
>>> v_fock, coeffs, fock_matrix, h_core, repulsion_tensor = generate_scf(mol)(*args)
>>> v_fock
array([-0.67578019, 0.94181155])
"""
Expand Down Expand Up @@ -192,7 +192,7 @@ def nuclear_energy(charges, r):

>>> symbols = ['H', 'F']
>>> geometry = np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 2.0]], requires_grad = True)
>>> mol = Molecule(symbols, geometry)
>>> mol = qml.hf.Molecule(symbols, geometry)
>>> args = [mol.coordinates]
>>> e = nuclear_energy(mol.nuclear_charges, mol.coordinates)(*args)
>>> print(e)
Expand Down Expand Up @@ -235,8 +235,8 @@ def hf_energy(mol):
>>> symbols = ['H', 'H']
>>> geometry = np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]], requires_grad = False)
>>> alpha = np.array([[3.42525091, 0.62391373, 0.1688554],
>>> [3.42525091, 0.62391373, 0.1688554]], requires_grad=True),
>>> mol = Molecule(symbols, geometry, alpha=alpha)
>>> [3.42525091, 0.62391373, 0.1688554]], requires_grad=True)
>>> mol = qml.hf.Molecule(symbols, geometry, alpha=alpha)
>>> args = [alpha]
>>> hf_energy(mol)(*args)
-1.065999461545263
Expand Down
15 changes: 8 additions & 7 deletions pennylane/hf/integrals.py
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Expand Up @@ -48,7 +48,7 @@ def primitive_norm(l, alpha):

>>> l = (0, 0, 0)
>>> alpha = np.array([3.425250914])
>>> n = gaussian_norm(l, alpha)
>>> n = primitive_norm(l, alpha)
>>> print(n)
array([1.79444183])
"""
Expand Down Expand Up @@ -240,7 +240,7 @@ def gaussian_overlap(la, lb, ra, rb, alpha, beta):
**Example**

>>> la, lb = (0, 0, 0), (0, 0, 0)
>>> ra, rb = np.array(([0., 0., 0.]), np.array(([0., 0., 0.])
>>> ra, rb = np.array([0., 0., 0.]), np.array([0., 0., 0.])
>>> alpha = np.array([np.pi/2])
>>> beta = np.array([np.pi/2])
>>> o = gaussian_overlap(la, lb, ra, rb, alpha, beta)
Expand Down Expand Up @@ -268,7 +268,7 @@ def generate_overlap(basis_a, basis_b):

>>> symbols = ['H', 'H']
>>> geometry = np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]], requires_grad = False)
>>> mol = Molecule(symbols, geometry)
>>> mol = qml.hf.Molecule(symbols, geometry)
>>> args = []
>>> generate_overlap(mol.basis_set[0], mol.basis_set[0])(*args)
1.0
Expand Down Expand Up @@ -372,7 +372,8 @@ def gaussian_kinetic(la, lb, ra, rb, alpha, beta):
**Example**

>>> la, lb = (0, 0, 0), (0, 0, 0)
>>> ra, rb = np.array(([0., 0., 0.]), np.array(([0., 0., 0.])
>>> ra = np.array([0., 0., 0.])
>>> rb = rb = np.array([0., 0., 0.])
>>> alpha = np.array([np.pi/2])
>>> beta = np.array([np.pi/2])
>>> t = gaussian_kinetic(la, lb, ra, rb, alpha, beta)
Expand Down Expand Up @@ -425,7 +426,7 @@ def generate_kinetic(basis_a, basis_b):
>>> geometry = np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]], requires_grad = False)
>>> alpha = np.array([[3.425250914, 0.6239137298, 0.168855404],
>>> [3.425250914, 0.6239137298, 0.168855404]], requires_grad = True)
>>> mol = hf.Molecule(symbols, geometry, alpha=alpha)
>>> mol = qml.hf.Molecule(symbols, geometry, alpha=alpha)
>>> args = [mol.alpha]
>>> generate_kinetic(mol.basis_set[0], mol.basis_set[1])(*args)
0.38325367405312843
Expand Down Expand Up @@ -633,7 +634,7 @@ def generate_attraction(r, basis_a, basis_b):
>>> geometry = np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]], requires_grad = False)
>>> alpha = np.array([[3.425250914, 0.6239137298, 0.168855404],
>>> [3.425250914, 0.6239137298, 0.168855404]], requires_grad = True)
>>> mol = Molecule(symbols, geometry, alpha=alpha)
>>> mol = qml.hf.Molecule(symbols, geometry, alpha=alpha)
>>> basis_a = mol.basis_set[0]
>>> basis_b = mol.basis_set[1]
>>> args = [mol.alpha]
Expand Down Expand Up @@ -783,7 +784,7 @@ def generate_repulsion(basis_a, basis_b, basis_c, basis_d):
>>> [3.425250914, 0.6239137298, 0.168855404],
>>> [3.425250914, 0.6239137298, 0.168855404],
>>> [3.425250914, 0.6239137298, 0.168855404]], requires_grad = True)
>>> mol = Molecule(symbols, geometry, alpha=alpha)
>>> mol = qml.hf.Molecule(symbols, geometry, alpha=alpha)
>>> basis_a = mol.basis_set[0]
>>> basis_b = mol.basis_set[1]
>>> args = [mol.alpha]
Expand Down
32 changes: 16 additions & 16 deletions pennylane/hf/matrices.py
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Expand Up @@ -48,7 +48,7 @@ def molecular_density_matrix(n_electron, c):

>>> c = np.array([[-0.54828771, 1.21848441], [-0.54828771, -1.21848441]])
>>> n_electron = 2
>>> density_matrix(n_electron, c)
>>> molecular_density_matrix(n_electron, c)
array([[0.30061941, 0.30061941], [0.30061941, 0.30061941]])
"""
p = anp.dot(c[:, : n_electron // 2], anp.conjugate(c[:, : n_electron // 2]).T)
Expand All @@ -69,10 +69,10 @@ def generate_overlap_matrix(basis_functions):
>>> symbols = ['H', 'H']
>>> geometry = np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]], requires_grad = False)
>>> alpha = np.array([[3.42525091, 0.62391373, 0.1688554],
>>> [3.42525091, 0.62391373, 0.1688554]], requires_grad=True),
>>> mol = Molecule(symbols, geometry, alpha=alpha)
>>> [3.42525091, 0.62391373, 0.1688554]], requires_grad=True)
>>> mol = qml.hf.Molecule(symbols, geometry, alpha=alpha)
>>> args = [alpha]
>>> overlap_matrix(mol.basis_set)(*args)
>>> generate_overlap_matrix(mol.basis_set)(*args)
array([[1.0, 0.7965883009074122], [0.7965883009074122, 1.0]])
"""

Expand Down Expand Up @@ -119,10 +119,10 @@ def generate_kinetic_matrix(basis_functions):
>>> symbols = ['H', 'H']
>>> geometry = np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]], requires_grad = False)
>>> alpha = np.array([[3.42525091, 0.62391373, 0.1688554],
>>> [3.42525091, 0.62391373, 0.1688554]], requires_grad=True),
>>> mol = Molecule(symbols, geometry, alpha=alpha)
>>> [3.42525091, 0.62391373, 0.1688554]], requires_grad=True)
>>> mol = qml.hf.Molecule(symbols, geometry, alpha=alpha)
>>> args = [alpha]
>>> kinetic_matrix(mol.basis_set)(*args)
>>> generate_kinetic_matrix(mol.basis_set)(*args)
array([[0.76003189, 0.38325367], [0.38325367, 0.76003189]])
"""

Expand Down Expand Up @@ -172,10 +172,10 @@ def generate_attraction_matrix(basis_functions, charges, r):
>>> symbols = ['H', 'H']
>>> geometry = np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]], requires_grad = False)
>>> alpha = np.array([[3.42525091, 0.62391373, 0.1688554],
>>> [3.42525091, 0.62391373, 0.1688554]], requires_grad=True),
>>> mol = Molecule(symbols, geometry, alpha=alpha)
>>> [3.42525091, 0.62391373, 0.1688554]], requires_grad=True)
>>> mol = qml.hf.Molecule(symbols, geometry, alpha=alpha)
>>> args = [alpha]
>>> attraction_matrix(mol.basis_set, mol.nuclear_charges, mol.coordinates)(*args)
>>> generate_attraction_matrix(mol.basis_set, mol.nuclear_charges, mol.coordinates)(*args)
array([[-2.03852057, -1.60241667], [-1.60241667, -2.03852057]])
"""

Expand Down Expand Up @@ -241,10 +241,10 @@ def generate_repulsion_tensor(basis_functions):
>>> symbols = ['H', 'H']
>>> geometry = np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]], requires_grad = False)
>>> alpha = np.array([[3.42525091, 0.62391373, 0.1688554],
>>> [3.42525091, 0.62391373, 0.1688554]], requires_grad=True),
>>> mol = Molecule(symbols, geometry, alpha=alpha)
>>> [3.42525091, 0.62391373, 0.1688554]], requires_grad=True)
>>> mol = qml.hf.Molecule(symbols, geometry, alpha=alpha)
>>> args = [alpha]
>>> repulsion_tensor(mol.basis_set)(*args)
>>> generate_repulsion_tensor(mol.basis_set)(*args)
array([[[[0.77460595, 0.56886144], [0.56886144, 0.65017747]],
[[0.56886144, 0.45590152], [0.45590152, 0.56886144]]],
[[[0.56886144, 0.45590152], [0.45590152, 0.56886144]],
Expand Down Expand Up @@ -319,10 +319,10 @@ def generate_core_matrix(basis_functions, charges, r):
>>> symbols = ['H', 'H']
>>> geometry = np.array([[0.0, 0.0, 0.0], [0.0, 0.0, 1.0]], requires_grad = False)
>>> alpha = np.array([[3.42525091, 0.62391373, 0.1688554],
>>> [3.42525091, 0.62391373, 0.1688554]], requires_grad=True),
>>> mol = Molecule(symbols, geometry, alpha=alpha)
>>> [3.42525091, 0.62391373, 0.1688554]], requires_grad=True)
>>> mol = qml.hf.Molecule(symbols, geometry, alpha=alpha)
>>> args = [alpha]
>>> core_matrix(mol.basis_set, mol.nuclear_charges, mol.coordinates)(*args)
>>> generate_core_matrix(mol.basis_set, mol.nuclear_charges, mol.coordinates)(*args)
array([[-1.27848869, -1.21916299], [-1.21916299, -1.27848869]])
"""

Expand Down
2 changes: 1 addition & 1 deletion pennylane/hf/molecule.py
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Expand Up @@ -49,7 +49,7 @@ class Molecule:
**Example**

>>> symbols = ['H', 'H']
>>> geometry = pnp.array([[0.0, 0.0, -0.694349],
>>> geometry = np.array([[0.0, 0.0, -0.694349],
>>> [0.0, 0.0, 0.694349]], requires_grad = True)
>>> mol = Molecule(symbols, geometry)
>>> print(mol.n_electrons)
Expand Down