API Reference

The API reference groups functions and classes by package. Start with the package-level exports. Use the module pages for specific entry points.

• Package API
• Core API
• Interfaces API
• SQD API
• SQD result fields
• Fragment Interaction API
• Solvation API
• Sampling API
• Profiling API
• Utilities API

Package Groups

Page	Scope
Package API	Top-level exports, constants, and molecule configuration.
Core API	QPE, QM/MM orchestration, RDM, resource estimation, and device utilities.
Interfaces API	PySCF/PennyLane conversion and density matrix bridge.
SQD API	Sample-based diagonalization workflows, contracts, integral assembly, and resource policy.
Fragment Interaction API	Fragment interaction energies, result contracts, reference import, and report.
Solvation API	MC solvation workflow, Catalyst circuit bundles, IR cache, and analysis.
Sampling API	Classical MC moves, water geometry, force-field helpers, and Metropolis sampling.
Profiling API	Memory, timing, Catalyst IR, and QPE compilation profiling.
Utilities API	I/O and plotting helpers.