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# Copyright (c) 2024, the cclib development team
#
# This file is part of cclib (http://cclib.github.io) and is distributed under
# the terms of the BSD 3-Clause License.
"""Test logfiles with core electron data in cclib"""
from cclib.parser.utils import PeriodicTable
import numpy
from skip import skipForParser
class GenericCoreTest:
"""Generic core electrons unittest"""
coredict = {"Mo": 28, "O": 0, "Cl": 10}
charge = -2
@skipForParser("FChk", "Core electrons do not seem to be available")
def testcorrect(self, data) -> None:
"""Is coreelectrons equal to what it should be?"""
pt = PeriodicTable()
ans = []
for x in data.atomnos:
ans.append(self.coredict[pt.element[x]])
ans = numpy.array(ans, "i")
numpy.testing.assert_array_equal(data.coreelectrons, ans)
def testcharge(self, data) -> None:
"""Is the total charge correct?"""
assert data.charge == self.charge
class ADFCoreTest(GenericCoreTest):
"""Customized core electrons unittest"""
# For some reason ADF does not have a core in this test for chlorine atoms.
# This might be fixable in the input.
coredict = {"Mo": 28, "O": 0, "Cl": 0}
# These calculations were run on the neutral complex.
charge = 0
class JaguarCoreTest(GenericCoreTest):
"""Customized core electrons unittest"""
# This test was done using LanL2DZ instead of the smaller variant.
coredict = {"Mo": 36, "O": 0, "Cl": 10}
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