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test_ReferenceState_backends.py
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test_ReferenceState_backends.py
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#!/usr/bin/env python3
## vi: tabstop=4 shiftwidth=4 softtabstop=4 expandtab
## ---------------------------------------------------------------------
##
## Copyright (C) 2019 by the adcc authors
##
## This file is part of adcc.
##
## adcc is free software: you can redistribute it and/or modify
## it under the terms of the GNU General Public License as published
## by the Free Software Foundation, either version 3 of the License, or
## (at your option) any later version.
##
## adcc is distributed in the hope that it will be useful,
## but WITHOUT ANY WARRANTY; without even the implied warranty of
## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
## GNU General Public License for more details.
##
## You should have received a copy of the GNU General Public License
## along with adcc. If not, see <http://www.gnu.org/licenses/>.
##
## ---------------------------------------------------------------------
import adcc
import unittest
import itertools
from adcc.testdata.cache import cache
from adcc.backends.testing import cached_backend_hf
import pytest
from .misc import expand_test_templates
from .test_ReferenceState_refdata import compare_refstate_with_reference
# The methods to test
testcases = [case for case in cache.hfimport.keys()]
backends = [b for b in adcc.backends.available() if b != "molsturm"]
@expand_test_templates(list(itertools.product(testcases, backends)))
class TestBackendsImportReferenceData(unittest.TestCase):
def base_test(self, system, backend, case):
data = cache.hfdata[system]
reference = cache.hfimport[system][case]
if not adcc.backends.have_backend(backend):
pytest.skip("Backend {} not available.".format(backend))
basis = system.split("_")[-1]
molecule = system.split("_")[0]
if basis == "def2tzvp" and \
backend == "veloxchem" and molecule == "h2o":
pytest.skip("VeloxChem does not support f-functions.")
multiplicity = 1
compare_eri = "abs"
if molecule in ["cn", "ch2nh2"]:
multiplicity = 2
if molecule == "cn":
compare_eri = "off"
if backend == "veloxchem" and multiplicity != 1:
pytest.skip("VeloxChem does not support UHF.")
scfres = cached_backend_hf(backend, molecule, basis, multiplicity)
compare_refstate_with_reference(data, reference, case, scfres,
compare_orbcoeff=False,
compare_eri=compare_eri)
def template_generic(self, case, backend):
self.base_test(case, backend, "gen")
def template_cvs(self, case, backend):
self.base_test(case, backend, "cvs")
# TODO Could test FC / FV and other imports as well