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# -*- coding: utf-8 -*-
#
# Copyright (c) 2018, 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.
import unittest
import numpy
from cclib.bridge import cclib2pyquante
class PyquanteTest(unittest.TestCase):
"""Tests for the cclib2pyquante bridge in cclib."""
def test_makepyquante(self):
from PyQuante.hartree_fock import hf
atomnos = numpy.array([1, 8, 1],"i")
a = numpy.array([[-1, 1, 0], [0, 0, 0], [1, 1, 0]], "f")
pyqmol = cclib2pyquante.makepyquante(a, atomnos)
en, orbe, orbs = hf(pyqmol)
ref = -75.824754
assert abs(en - ref) < 1.0e-6
if __name__ == "__main__":
unittest.main()
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