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