Output Files

This page describes the GREEN 1.0 output-file contract. Shapes use the shared notation.

Main results file

green-mbpt writes its main results to the file selected by --results_file, which defaults to sim.h5. The root __grids_version__ attribute appears above the iteration tree.

/
├── iter
└── iterN/
    ├── Sigma1
    ├── Selfenergy/{data,mesh}
    ├── G_tau/{data,mesh}
    ├── Energy_1b
    ├── Energy_HF
    ├── Energy_2b
    └── mu

N in /iterN is the self-consistency iteration number. /iter is the iteration selected by the v1.0 restart reader, not a group count or convergence flag. It is written before the datasets in iterN, so an interrupted write can leave the selected group incomplete; do not treat it as a guarantee of a fully written checkpoint.

E_total = Energy_HF + Energy_2b

Energy_1b is a decomposition term and must not be added again. The file does not record convergence residuals, convergence status, timings, method name, or a full parameter snapshot.

Complex output arrays use an HDF5 compound type with float64 real and imaginary components; h5py exposes the tested files as complex128. This differs from the trailing real/imaginary axis used by the three HF input matrices.

import h5py

with h5py.File("sim.h5", "r") as results:
    required = (
        "Sigma1", "Selfenergy/data", "Selfenergy/mesh", "G_tau/data",
        "G_tau/mesh", "Energy_1b", "Energy_HF", "Energy_2b", "mu",
    )
    selected = int(results["iter"][()])
    for iteration in range(selected, 0, -1):
        group = results.get(f"iter{iteration}")
        if group is not None and all(path in group for path in required):
            break
    else:
        raise RuntimeError("No complete iteration checkpoint was found")
    green_tau = group["G_tau/data"][...]
    selfenergy_tau = group["Selfenergy/data"][...]
    chemical_potential = float(group["mu"][()])
    total_energy = float(group["Energy_HF"][()] + group["Energy_2b"][()])

print(iteration, green_tau.shape, selfenergy_tau.shape)
print(chemical_potential, total_energy)

The numerical quantities use GREEN’s atomic-unit convention, but unit attributes are not stored in the datasets.

High-symmetry-path output

--high_symmetry_output_file selects the high-symmetry-path output file, which defaults to output_hs.h5. It is paired with the high-symmetry-path input.

This file is produced only by a WINTER/high-symmetry-path job with matching /high_symm_path input and an existing main-results checkpoint from an earlier SC run or an earlier ordered SC job. WINTER interpolates the checkpoint selected by /iter.