generate_hfdata_h2s_sto3g.py

#!/usr/bin/env python3
## vi: tabstop=4 shiftwidth=4 softtabstop=4 expandtab
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## Copyright (C) 2019 by the adcc authors
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## This file is part of adcc.
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import sys

from pyscf import gto, scf
from os.path import dirname, join

from geometry import xyz

sys.path.insert(0, join(dirname(__file__), "adcc-testdata"))

import adcctestdata as atd  # noqa: E402

# Run SCF in pyscf and converge super-tight using an EDIIS
mol = gto.M(
    atom=xyz["h2s"],
    basis='sto-3g',
    unit="Bohr",
    verbose=4
)
mf = scf.RHF(mol)
mf.conv_tol = 1e-12
mf.conv_tol_grad = 1e-12
mf.diis = scf.EDIIS()
mf.diis_space = 3
mf.max_cycle = 100
mf.kernel()
h5f = atd.dump_pyscf(mf, "h2s_sto3g_hfdata.hdf5")

core = "core_orbitals"
fc = "frozen_core"
fv = "frozen_virtual"
h5f["reference_cases"] = str({
    "gen":       {                     },  # noqa: E201, E202
    "cvs":       {core: 1,             },  # noqa: E201, E202
    "fc":        {         fc: 1,      },  # noqa: E201, E202
    "fv":        {                fv: 1},  # noqa: E201, E202
    "fc-cvs":    {core: 1, fc: 1       },  # noqa: E201, E202
    "fv-cvs":    {core: 1,        fv: 1},  # noqa: E201, E202
    "fc-fv":     {         fc: 1, fv: 1},  # noqa: E201, E202
    "fc-fv-cvs": {core: 1, fc: 1, fv: 1},  # noqa: E201, E202
})