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generate_hfdata_cn_sto3g.py
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generate_hfdata_cn_sto3g.py
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#!/usr/bin/env python3
## vi: tabstop=4 shiftwidth=4 softtabstop=4 expandtab
## ---------------------------------------------------------------------
##
## Copyright (C) 2018 by the adcc authors
##
## This file is part of adcc.
##
## adcc is free software: you can redistribute it and/or modify
## it under the terms of the GNU General Public License as published
## by the Free Software Foundation, either version 3 of the License, or
## (at your option) any later version.
##
## adcc is distributed in the hope that it will be useful,
## but WITHOUT ANY WARRANTY; without even the implied warranty of
## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
## GNU General Public License for more details.
##
## You should have received a copy of the GNU General Public License
## along with adcc. If not, see <http://www.gnu.org/licenses/>.
##
## ---------------------------------------------------------------------
import sys
import numpy as np
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["cn"],
basis='sto-3g',
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 = 500
mf = scf.addons.frac_occ(mf)
mf.kernel()
h5f = atd.dump_pyscf(mf, "cn_sto3g_hfdata.hdf5")
h5f["reference_cases"] = str({
"gen": {},
"cvs": {"core_orbitals": 1},
"fc": {"frozen_core": 1},
"fv": {"frozen_virtual": 1},
"fv-cvs": {"core_orbitals": 1, "frozen_virtual": 1},
"fc-fv": {"frozen_core": 1, "frozen_virtual": 1},
})
# 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