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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 MBO method in cclib"""
import logging
import os
import sys
from cclib.method import MBO
from cclib.parser import Gaussian
import numpy
sys.path.insert(1, "..")
from ..test_data import getdatafile
class MBOTest:
def test_mbo_sp(self):
"""Testing Mayer bond orders for restricted single point."""
data, logfile = getdatafile(Gaussian, "basicGaussian09", ["dvb_sp.out"])
mbo = MBO(data)
mbo.logger.setLevel(logging.ERROR)
mbo.calculate()
e_mbo = numpy.loadtxt(f"{os.path.dirname(os.path.realpath(__file__))}/dvb_sp.mbo")
assert numpy.all(mbo.fragresults[0] >= e_mbo - 0.25)
assert numpy.all(mbo.fragresults[0] <= e_mbo + 0.25)
def test_mbo_un_sp(self):
"""Testing Mayer bond orders for unrestricted single point."""
data, logfile = getdatafile(Gaussian, "basicGaussian09", ["dvb_un_sp.log"])
mbo = MBO(data)
mbo.logger.setLevel(logging.ERROR)
mbo.calculate()
e_mbo = numpy.loadtxt(f"{os.path.dirname(os.path.realpath(__file__))}/dvb_un_sp.mbo")
bond_orders = mbo.fragresults[0] + mbo.fragresults[1]
assert numpy.all(bond_orders >= e_mbo - 0.30)
assert numpy.all(bond_orders <= e_mbo + 0.30)
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