generate_hfdata_ch2nh2_sto3g.py

#!/usr/bin/env python3
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## Copyright (C) 2018 by the adcc authors
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import sys

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

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["ch2nh2"],
    basis='sto-3g',
    unit="Bohr",
    spin=1,  # =2S, ergo doublet
    verbose=4
)
mf = scf.UHF(mol)
mf.diis = scf.EDIIS()
mf.conv_tol = 1e-14
mf.conv_tol_grad = 1e-12
mf.diis_space = 6
mf.max_cycle = 500
mf = scf.addons.frac_occ(mf)
mf.kernel()
h5f = atd.dump_pyscf(mf, "ch2nh2_sto3g_hfdata.hdf5")

h5f["reference_cases"] = str({
    "gen":    {},
    "cvs":    {"core_orbitals":  2},
})