import numpy as np
import adcc
import adcc.backends
from ..misc import expand_test_templates
from .testing import (eri_asymm_construction_test, eri_chem_permutations,
operator_import_from_ao_test)
from numpy.testing import assert_almost_equal, assert_array_equal
from adcc.backends import have_backend
from adcc.testdata import static_data
import pytest
if have_backend("veloxchem"):
import veloxchem as vlx
from veloxchem.veloxchemlib import (AngularMomentumIntegralsDriver,
LinearMomentumIntegralsDriver)
basissets = ["sto3g", "ccpvdz"]
@expand_test_templates(basissets)
@pytest.mark.skipif(not have_backend("veloxchem"),
reason="Veloxchem not found.")
class TestVeloxchem(unittest.TestCase):
def base_test(self, scfdrv):
hfdata = adcc.backends.import_scf_results(scfdrv)
assert hfdata.backend == "veloxchem"
from ..misc import expand_test_templates
from .testing import eri_asymm_construction_test
from numpy.testing import assert_almost_equal
from adcc.backends import have_backend
from adcc.testdata import static_data
import pytest
basissets = ["sto3g"]
@expand_test_templates(basissets)
@pytest.mark.skipif(not have_backend("molsturm"), reason="molsturm not found.")
class TestMolsturm(unittest.TestCase):
def base_test(self, scfres):
hfdata = adcc.backends.import_scf_results(scfres)
assert hfdata.backend == "molsturm"
n_orbs_alpha = scfres["n_orbs_alpha"]
n_alpha = scfres["n_alpha"]
n_beta = scfres["n_beta"]
assert hfdata.energy_scf == scfres["energy_ground_state"]
assert scfres["n_orbs_alpha"] == scfres["n_orbs_beta"]
params = scfres["input_parameters"]
coords = np.asarray(params["system"]["coords"])
charges = np.asarray(params["system"]["atom_numbers"])
assert hfdata.get_nuclear_multipole(0)[0] == int(np.sum(charges))
## along with adcc. If not, see <http://www.gnu.org/licenses/>.
##
## ---------------------------------------------------------------------
import adcc
import unittest
import numpy as np
from numpy.testing import assert_allclose
from adcc.backends import have_backend
from adcc.testdata import geometry
import pytest
@pytest.mark.skipif(not have_backend("pyscf"), reason="pyscf not found.")
class TestFunctionalityXes(unittest.TestCase):
# Test for XES calculations using pyscf / adcc
def base_test(self, system, ref):
from adcc.backends.pyscf import run_core_hole
basis = system.split("_")[-1]
molecule = system.split("_")[0]
mf = run_core_hole(geometry.xyz[molecule], basis)
state = adcc.adc2x(mf, conv_tol=1e-7, n_states=len(ref["eigenvalues"]))
assert_allclose(state.excitation_energies,
ref["eigenvalues"],
atol=1e-6)
import numpy as np
import adcc
import adcc.backends
from ..misc import expand_test_templates
from .testing import eri_asymm_construction_test, operator_import_test
from .eri_build_helper import eri_permutations
from numpy.testing import assert_almost_equal
from adcc.backends import have_backend
from adcc.testdata import geometry
import pytest
if have_backend("psi4"):
import psi4
basissets = ["sto3g", "ccpvdz"]
@expand_test_templates(basissets)
@pytest.mark.skipif(not have_backend("psi4"), reason="psi4 not found.")
class TestPsi4(unittest.TestCase):
def base_test(self, wfn):
hfdata = adcc.backends.import_scf_results(wfn)
assert hfdata.backend == "psi4"
n_orbs = 2 * wfn.nmo()
assert hfdata.spin_multiplicity != 0