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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 various population analyses (MPA, LPA, CSPA) in cclib"""
import sys
from cclib.method import Orbitals
from cclib.parser import Gaussian, Psi4
sys.path.insert(1, "..")
from ..test_data import getdatafile
class RestrictedCalculationTest:
"""Check retricted calculation."""
def setup_method(self) -> None:
self.data, self.logfile = getdatafile(Gaussian, "basicGaussian09", ["dvb_sp.out"])
def test_closed_shell(self) -> None:
assert Orbitals(self.data).closed_shell()
class UnrestrictedCalculationTest:
"""Check unrestricted calculation."""
def setup_method(self) -> None:
self.data, self.logfile = getdatafile(Gaussian, "basicGaussian09", ["dvb_un_sp.log"])
def test_closed_shell(self) -> None:
assert not Orbitals(self.data).closed_shell()
class RestrictedOpenShellCalculationTest:
"""Check restricted open shell calcualtion."""
def setup_method(self) -> None:
self.data, self.logfile = getdatafile(Psi4, "basicPsi4-1.3.1", ["dvb_sp_rohf.out"])
def test_closed_shel(self) -> None:
assert not Orbitals(self.data).closed_shell()
# TODO: add a case (regression) with an unrestricted calculation for a closed shell system.
# For example, in regressions: Gaussian/Gaussian03/Mo4OSibdt2
tests = [RestrictedCalculationTest, UnrestrictedCalculationTest]
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