Package API¶

Top-Level Package¶

Quantum-QM/MM POC Framework

A hybrid quantum-classical framework for QM/MM calculations using QPE algorithms.

Primary Exports¶

q2m3.QuantumQMMM
q2m3.QPEEngine
q2m3.QMMMSystem
q2m3.PySCFPennyLaneConverter
q2m3.UnifiedDensityMatrix
q2m3.MoleculeConfig
q2m3.load_xyz()
q2m3.save_json_results()

Constants¶

Centralized physical constants for quantum chemistry and QM/MM simulations.

All values are Python floats (NOT JAX scalars) for compatibility with both pure Python and @qjit compiled code.

Molecule Configuration¶

Molecular system configuration.

Provides a generic MoleculeConfig dataclass for configuring QM region parameters in hybrid quantum-classical simulations.

class q2m3.molecule.MoleculeConfig(name, symbols, coords, charge, active_electrons, active_orbitals, basis='sto-3g')[source]¶

Bases: object

Generic molecular system configuration.

This class supports any molecular system by specifying atomic symbols, coordinates, charge, and active space parameters.

Parameters:

name (str)
symbols (list[str])
coords (list[list[float]])
charge (int)
active_electrons (int)
active_orbitals (int)
basis (str)

name¶

Human-readable identifier for the molecule

Type:: str

symbols¶

List of atomic symbols (e.g., [“O”, “H”, “H”])

Type:: list[str]

coords¶

Atomic coordinates in Angstrom, shape (n_atoms, 3)

Type:: list[list[float]]

charge¶

Total molecular charge (0 for neutral, +1 for cation, etc.)

Type:: int

active_electrons¶

Number of active electrons for QPE active space

Type:: int

active_orbitals¶

Number of active orbitals for QPE active space

Type:: int

basis¶

Basis set name (default: “sto-3g”)

Type:: str

Example:

# Water molecule
water = MoleculeConfig(
    name="H2O",
    symbols=["O", "H", "H"],
    coords=[[0.0, 0.0, 0.117], [-0.756, 0.0, -0.469], [0.756, 0.0, -0.469]],
    charge=0,
    active_electrons=4,
    active_orbitals=4,
)

property n_atoms: int¶: Number of atoms in the molecule.

property coords_array: ndarray¶: Coordinates as numpy array.

property center: ndarray¶: Geometric center of the molecule.

validate()[source]¶

Validate configuration consistency.

Return type:: None