HDF5 Data Formats

These pages describe the GREEN 1.0 HDF5 file interface exchanged by green-mbtools, green-mbpt, and their associated post-processing workflows.

green-mbtools ──writes──> input.h5 ──read by──> green-mbpt
                                                     │
                                                     ├──writes──> sim.h5
                                                     └──writes──> output_hs.h5 (optional)

input Input file reference output Output files reference

Dimensions and notation

Symbol	Definition
`nao`	Number of atomic orbitals.
`nso`	Number of spin orbitals.
`n_ortho`	Number of orbitals retained in the orthogonalized basis.
`ns`	Number of stored spin channels.
`nk`	Number of k-points in the full Brillouin-zone mesh.
`ink`	Number of stored irreducible k-points.
`nq`	Number of q-points in the full auxiliary mesh.
`inq`	Number of stored irreducible q-points.
`NQ`	Number of auxiliary basis functions.
`nts`	Number of fermionic imaginary-time sampling points.
`nhs_k`	Number of k-points on the requested high-symmetry path.

This reference applies to GREEN 1.0 and is maintained as the current stable reference. Pre-1.0 inputs may use a different layout; regenerate input.h5 with green-mbtools 1.0 instead of translating legacy symmetry metadata manually.