# IODATA is an input and output module for quantum chemistry.
# Copyright (C) 2011-2019 The IODATA Development Team
#
# This file is part of IODATA.
#
# IODATA 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.
#
# IODATA 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 this program; if not, see <http://www.gnu.org/licenses/>
# --
# pylint: disable=unsubscriptable-object
"""Test iodata.formats.orcalog module."""
import numpy as np
from numpy.testing import assert_equal, assert_allclose
from ..api import load_one
from ..utils import angstrom
try:
from importlib_resources import as_file, files
except ImportError:
from importlib.resources import as_file, files
[docs]def test_load_water_number():
with as_file(files("iodata.test.data").joinpath("water_orca.out")) as fn:
mol = load_one(fn)
# Test atomic numbers and number of atoms
assert mol.natom == 3
assert_equal(mol.atnums, [8, 1, 1])
# check bond length
assert_allclose(np.linalg.norm(
mol.atcoords[0] - mol.atcoords[1]) / angstrom, 0.9500, atol=1.e-5)
assert_allclose(np.linalg.norm(
mol.atcoords[0] - mol.atcoords[2]) / angstrom, 0.9500, atol=1.e-5)
assert_allclose(np.linalg.norm(
mol.atcoords[1] - mol.atcoords[2]) / angstrom, 1.5513, atol=1.e-4)
# check energies of scf cycles
energies = np.array([-76.34739931, -76.34740001, -76.34740005, -76.34740029])
assert_allclose(mol.extra['scf_energies'], energies)
# check scf energy
assert_allclose(mol.energy, -76.347791524303, atol=1e-8)
# check dipole moment
assert_allclose(mol.moments[(1, 'c')], [0.76499, 0.00000, 0.54230])