paddle_quantum.qchem.molecule

The module of the molecule.

class paddle_quantum.qchem.molecule.Molecule(geometry=None, basis=None, multiplicity=None, charge=None, mol_expr=None, use_angstrom=True, driver=None)

Bases: object

build()

Use driver to calculate molecular integrals.

property atom_charges: ndarray

Charges on each nuclei.

property atom_coords: ndarray

Atom’s coordinate.

property num_qubits: int

Number of qubits used to encode the molecular quantum state on a quantum computer.

property unit

Unit used for measuring the spatial distance of atoms in molecule.

load_geometry(mol_expr)

load geometry of a molecule from internet.

get_mo_integral(integral_type)

calculate integrals using chosen driver.

Parameters:

integral_type (str) – type of integral, the name is different for different driver.

Returns:

The integrals.

Return type:

ndarray

get_molecular_hamiltonian()

returns the molecular hamiltonian for the given molecule.