orbgen.json

{
    "global": {
        "mode": "orbgen",
        "pseudo_dir": "./download/pseudopotentials",
        "cache_dir": "./apns_cache",
        "out_dir": "./output",
        "siab_dir": "/root/deepmodeling/abacus_orbital_generation/SIAB"
    },
    "ppsets": [
        {
            "elements": ["H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne"],
            "tags": ["sg15", "1.0", "sr"]
        }
    ],
    "strusets": [
        [
            {
                "shape": "dimer",
                "nbands": "auto",
                "bond_lengths": "auto",
                "nspin": 1
            },
            {
                "shape": "trimer",
                "nbands": "auto",
                "bond_lengths": "auto",
                "nspin": 1
            }
        ]
    ],
    "orbsets": [
        [{"conf": "Z", "shape": "dimer", "dep": "none", "states": "occ"},
         {"conf": "DZP", "shape": "dimer", "dep": "Z", "states": "occ+10"},
         {"conf": "TZDP", "shape": "trimer", "dep": "DZP", "states": "all"}]
    ],
    "pwsets": [
        {"smearing_sigma": 0.01}
    ],
    "siabsets": [
        {
            "rcuts": [6, 7, 8],
            "optimizer": "bfgs",
            "max_steps": 1000,
            "spill_coefs": [0.0, 1.0],
            "spill_guess": "atomic",
            "nthreads_rcut": 4,
            "jY_type": "reduced"
        }
    ],
    "tasks": [
        {"orb": 0, "pp": 0, "stru": 0, "pw": 0, "siab": 0}
    ]
}