API entry points
PyQED’s API documentation is being curated around supported workflows. This page maps common tasks to the corresponding modules and guides; it is not a promise that every public Python name is stable.
Core objects and operators
The top-level pyqed package exposes lightweight utilities and lazily
loads selected objects. Common numerical and operator helpers live in
pyqed.phys. Inspect the source and focused tests for behavior not yet
covered by a guide.
Electronic structure
pyqed.qchem– molecule construction and solver entry points.pyqed.qchem.hf– Hartree–Fock solvers and analysis.pyqed.qchem.mp– perturbation-theory workflows.pyqed.qchem.mcscf– active-space and orbital-optimization workflows.pyqed.gw– molecular GW and BSE-family workflows.pyqed.qchem.pbc– periodic electronic-structure paths.
Start with Quantum Chemistry, Hartree-Fock Analysis, MP2 and COMP2, CASCI and CASSCF, and GW and BSE rather than constructing objects from signatures alone.
Dynamics and representations
pyqed.dvr– discrete and finite-element variable representations.pyqed.namd– nonadiabatic and locally diabatic dynamics.pyqed.HEOM– hierarchical open-system solvers.pyqed.floquet– periodically driven models.pyqed.polariton– light–matter model workflows.pyqed.mps– matrix-product-state and related research methods.pyqed.protein– experimental protein-analysis helpers.
API stability
An importable name is not automatically a stable public interface. The Capability maturity labels apply to documented workflows, while individual experimental functions may change without a deprecation period. A future stable API will be listed explicitly rather than inferred from module visibility.