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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 cclib2pyscf
from cclib.parser.utils import find_package, convertor
from test.test_data import getdatafile
class PyscfTest(unittest.TestCase):
def setUp(self) -> None:
super(PyscfTest, self).setUp()
if not find_package("pyscf"):
raise ImportError("Must install pyscf to run this test")
self.data, self.logfile = getdatafile(
"GAMESS", "basicGAMESS-US2018", ["dvb_sp.out"]
)
self.udata, self.ulogfile = getdatafile(
"GAMESS", "basicGAMESS-US2018", ["dvb_un_sp.out"]
)
def test_makepyscf(self) -> None:
import pyscf
from pyscf import dft
refen = convertor(self.data.scfenergies[-1],"eV","hartree") # value in eVs
pyscfmol = cclib2pyscf.makepyscf(self.data)
pyscfmol.cart = True
pyscfmol.verbose = 0
pyscfmol.build()
mhf = dft.RKS(pyscfmol)
mhf.xc = 'b3lyp'
en = mhf.kernel()
assert abs(en - refen) < 1.0e-4
# check that default basis is returned if basis is not present.
del self.data.gbasis
pyscfmol2 = cclib2pyscf.makepyscf(self.data)
assert pyscfmol2.basis == "sto-3g"
def test_makepyscf_mos(self) -> None:
pyscfmol = cclib2pyscf.makepyscf(self.data)
mo_coeff, mo_occ, mo_syms, mo_energies = cclib2pyscf.makepyscf_mos(self.data,pyscfmol)
assert np.allclose(mo_energies,convertor(np.array(self.data.moenergies),"eV","hartree"))
# check first MO coefficient
assert np.allclose(mo_coeff[0][0], self.data.mocoeffs[0][0][0])
# check a random middle MO coefficient
assert np.allclose(mo_coeff[0][10],self.data.mocoeffs[0][10][0])
# test unrestricted code.
pyscfmol = cclib2pyscf.makepyscf(self.udata)
mo_coeff, mo_occ, mo_syms, mo_energies = cclib2pyscf.makepyscf_mos(self.udata,pyscfmol)
assert np.allclose(mo_energies,convertor(np.array(self.udata.moenergies),"eV","hartree"))
# check first MO coefficient
assert np.allclose(mo_coeff[0][0][0], self.udata.mocoeffs[0][0][0])
# check a random middle MO coefficient
assert np.allclose(mo_coeff[0][0][10],self.udata.mocoeffs[0][10][0])
if __name__ == "__main__":
unittest.main()
PyscfTest.test_makepyscf_from_mos()
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