qdk_chemistry.migrate._wavefunction module
Migrate the Wavefunction serialization schema to the current version.
The legacy single-determinant (sd), complete-active-space (cas) and
selected-CI (sci) containers were flattened into state_vector; the legacy
mp2/coupled_cluster containers were flattened into amplitude.
The envelope ({version, container_type, container}) and the coefficient /
determinant / amplitude / spin-traced-RDM payloads are schema-stable. What
changed: the embedded orbitals (dense -> SymmetryBlockedTensor) and the
spin-dependent active RDMs (dense one_rdm_aa/bb and two_rdm_aaaa/aabb/bbbb
-> active_one_rdm / active_two_rdm symmetry-blocked tensors).
Spin-dependent RDM components are carried across by their serialized name; the
(aaaa, aabb, bbbb) ordering fix (#499) is a separate data-correctness
concern and is intentionally not reinterpreted here.
- qdk_chemistry.migrate._wavefunction.from_json_doc(doc)[source]
Normalize a parsed legacy Wavefunction JSON object into an old-doc.
- qdk_chemistry.migrate._wavefunction.from_hdf5_file(path)[source]
Read a legacy Wavefunction HDF5 file into an old-doc.
- Return type: