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# -*- coding: utf-8 -*-
#
# Copyright (c) 2023, 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 as np
from cclib.bridge import cclib2psi4
from cclib.parser.utils import find_package
class Psi4Test(unittest.TestCase):
"""Tests for the cclib2psi4 bridge in cclib."""
def test_makepsi4(self):
if not find_package('psi4'):
raise ImportError('Must install psi4 to run this test')
import psi4
from psi4 import energy
psi4.core.set_output_file("psi4_output.dat", False)
atomnos = np.array([1, 8, 1], "i")
atomcoords = np.array([[-1, 1, 0], [0, 0, 0], [1, 1, 0]], "f")
psi4mol = cclib2psi4.makepsi4(atomcoords, atomnos)
psi4.set_options({'scf_type': 'pk'})
en = energy("scf/6-31G**", molecule=psi4mol)
ref = -75.824754602
assert abs(en - ref) < 1.0e-6
if __name__ == "__main__":
unittest.main()
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