Mole

class qumeas.qiskit_utils.qiskitmole.Mole(atom: str | None = None, molecule: str | None = None, basis: str = 'sto-3g', charge: int = 0, spin: int = 0, qubit_mapper: str = 'jw', frozen: bool = True, norb: int | None = None, nelec: int | None = None, orb_indices: List[int] | None = None)

Bases: object

A class representing a molecular system using Qiskit functionalities.

PauliObj

Container for Pauli strings, coefficients, state vector, and number of qubits.

Type:

PauliContainer

Hamiltonian

The Hamiltonian of the molecule, mapped to a qubit basis.

Type:

sparse matrix