API reference#
This part is the map of the public qc API — the functions, namespaces, and accessors you call, in one
place. It is a curated reference: the earlier tutorial and guide chapters explain how and why; this part
is the what, organized for lookup.
Note
Curated, not auto-generated
These pages are hand-authored so they build anywhere (the manual’s CI does not import the compiled qc
extension). For live, docstring-level autodoc you can enable sphinx.ext.autodoc locally — in an environment
where qc is installed — and point {automodule} at the package under this 90-api/ directory (the one
place the manual’s rules allow autodoc). The curated reference here is kept in sync with the public surface.
The shape of the API#
Everything hangs off the top-level qc package, in three kinds of thing:
Workflow verbs — the functions that build and run a calculation:
qc.chk.new, thenqc.guess,qc.ints,qc.scf,qc.lct,qc.casscf/fci/dmrg/td,qc.grad, and.opt(). Each has an identical method-chain form on a checkpoint (mychk.scf(...)).Namespaces — grouped functionality:
qc.chk(checkpoints),qc.prop(the 14-group property suite),qc.iop(options registry),qc.basis(basis data),qc.view(visualization), plus the lower-levelqc.array/qc.mol/qc.utils/qc.integralsand the optionalqc.xc/qc.pcm.Sentinels — booleans reporting what was compiled in:
qc.XC_ENABLED,qc.PCM_ENABLED,qc.MPI_DIRECT_ENABLED,qc.GPU_ENABLED.
The qc package reference documents each of these.
Cross-references to the guide#
Every API item is explained in a narrative chapter — this reference links back rather than repeating:
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Continue to the qc package reference for the full surface.