pycc.wavefunction

wavefunction.py: top-level Wavefunction base class.

Owns the infrastructure shared by every correlated (and SCF-derived) method: the Psi4 reference, the orbital spaces (full MO basis, with active occupied/virtual slices that offset past any frozen core), the MO coefficients (optionally with localized occupied orbitals), the full-MO-basis integrals (Hamiltonian), and the device/precision manager. Method-specific machinery (amplitudes, denominators, densities, response, …) lives in the subclasses (CCwfn, MPwfn, HFwfn, and – planned – CIwfn).

Part of the 2026-06 refactor (docs/REFACTOR_PLAN_2026-06.md, Phase 3): the reference/orbital/integral setup and the DeviceManager were lifted out of ccwfn.__init__ so PyCC can host more than coupled cluster.

Classes

Wavefunction(scf_wfn, *[, device, ...])

Reference + orbital + integral + device infrastructure for a wavefunction.