qml.qchem.core_matrix¶
-
core_matrix
(basis_functions, charges, r)[source]¶ Return a function that computes the core matrix for a given set of basis functions.
The core matrix is computed as a sum of the kinetic and electron-nuclear attraction matrices.
- Parameters
basis_functions (list[BasisFunction]) – basis functions
charges (list[int]) – nuclear charges
r (array[float]) – nuclear positions
- Returns
function that computes the core matrix
- Return type
function
Example
>>> 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 = qml.qchem.Molecule(symbols, geometry, alpha=alpha) >>> args = [alpha] >>> core_matrix(mol.basis_set, mol.nuclear_charges, mol.coordinates)(*args) array([[-1.27848869, -1.21916299], [-1.21916299, -1.27848869]])
code/api/pennylane.qchem.core_matrix
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