generate_hfdata_cn_ccpvdz.py

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

from pyscf import gto, scf
from geometry 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["cn"],
    basis='cc-pvdz',
    unit="Bohr",
    spin=1,
    verbose=4
)
mf = scf.UHF(mol)
mf.conv_tol = 1e-12
mf.conv_tol_grad = 1e-12
mf.diis = scf.EDIIS()
mf.diis_space = 3
mf.max_cycle = 600
mf = scf.addons.frac_occ(mf)
mf.kernel()
h5f = atd.dump_pyscf(mf, "cn_ccpvdz_hfdata.hdf5")

h5f["reference_cases"] = str({
    "gen":    {},
    "cvs":    {"core_orbitals":  1},
    "fc":     {"frozen_core":    1},
    "fv":     {"frozen_virtual": 3},
})

# Since CN has some symmetry some energy levels are degenerate,
# which can lead to all sort of inconsistencies. This code
# adds a fudge value of 1e-14 to make them numerically distinguishable
orben_f = h5f["orben_f"]
for i in range(1, len(orben_f)):
    if np.abs(orben_f[i - 1] - orben_f[i]) < 1e-14:
        orben_f[i - 1] -= 1e-14
        orben_f[i] += 1e-14