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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 CDA method in cclib"""
import logging
import sys
sys.path.insert(1, "..")
from cclib.method import CDA
from cclib.parser import Gaussian
from ..test_data import getdatafile
def main(log: bool = True) -> CDA:
data1, logfile1 = getdatafile(Gaussian, "CDA", ["BH3CO-sp.log"])
data2, logfile2 = getdatafile(Gaussian, "CDA", ["BH3.log"])
data3, logfile3 = getdatafile(Gaussian, "CDA", ["CO.log"])
fa = CDA(data1)
if not log:
fa.logger.setLevel(logging.ERROR)
fa.calculate([data2, data3])
return fa
def printResults() -> None:
fa = main()
print(" d b r")
print("---------------------------")
spin = 0
for i in range(len(fa.donations[0])):
print(
f"{int(i):2}: {fa.donations[spin][i]:7.3f} {fa.bdonations[spin][i]:7.3f} {fa.repulsions[spin][i]:7.3f}"
)
print("---------------------------")
print(
f"T: {fa.donations[0].sum():7.3f} {fa.bdonations[0].sum():7.3f} {fa.repulsions[0].sum():7.3f}"
)
print("\n\n")
class CDATest:
def runTest(self) -> None:
"""Testing CDA results against Frenking's code"""
fa = main(log=False)
donation = fa.donations[0].sum()
bdonation = fa.bdonations[0].sum()
repulsion = fa.repulsions[0].sum()
assert round(abs(donation - 0.181), 3) == 0
assert round(abs(bdonation - 0.471), 3) == 0
assert round(abs(repulsion - -0.334), 3) == 0
if __name__ == "__main__":
printResults()
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