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.