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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 the Electrons method in cclib"""
import sys
from cclib.method import Electrons
from cclib.parser import Gaussian, QChem
sys.path.insert(1, "..")
from ..test_data import getdatafile
class ElectronsTest:
def test_count(self):
"""Test electron count for logfiles without pseudopotentials."""
data, logfile = getdatafile(QChem, "basicQChem5.4", ["water_mp4sdq.out"])
assert Electrons(data).count() == 10
assert Electrons(data).count(core=True) == 10
data, logfile = getdatafile(Gaussian, "basicGaussian09", ["water_cis.log"])
assert Electrons(data).count() == 10
assert Electrons(data).count(core=True) == 10
def test_count_pseudopotential(self):
"""Test electron count for logfiles with pseudopotentials."""
data, logfile = getdatafile(Gaussian, "basicGaussian09", ["Mo4OCl4-sp.log"])
assert Electrons(data).count() == 120
assert Electrons(data).count(core=True) == 188
def test_alpha_beta(self):
"""Test number of alpha and beta electrons"""
# Systems with alpha == beta
data, logfile = getdatafile(QChem, "basicQChem5.4", ["water_mp4sdq.out"])
assert Electrons(data).alpha() == 5
assert Electrons(data).beta() == 5
data, logfile = getdatafile(Gaussian, "basicGaussian09", ["water_cis.log"])
assert Electrons(data).alpha() == 5
assert Electrons(data).beta() == 5
# Systems with alpha != beta
data, logfile = getdatafile(QChem, "basicQChem5.4", ["dvb_sp_un.out"])
assert Electrons(data).alpha() == 35
assert Electrons(data).beta() == 34
data, logfile = getdatafile(Gaussian, "basicGaussian09", ["dvb_un_sp.log"])
assert Electrons(data).alpha() == 35
assert Electrons(data).beta() == 34
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