def test_final_result_rhf_h2o_sto3g_rpa_singlet() -> None:
"""Test correctness of the final result for water/STO-3G with full RPA for
singlet response induced by the dipole length operator (the electric
polarizability) computed with quantities from disk.
"""
hamiltonian = Hamiltonian.RPA
spin = Spin.singlet
C = utils.fix_mocoeffs_shape(utils.np_load(REFDIR / "C.npz"))
E = utils.fix_moenergies_shape(utils.np_load(REFDIR / "F_MO.npz"))
TEI_MO = utils.np_load(REFDIR / "TEI_MO.npz")
# nocc_alph, nvirt_alph, nocc_beta, nvirt_beta
occupations = np.asarray([5, 2, 5, 2], dtype=int)
stub = "h2o_sto3g_"
dim = occupations[0] + occupations[1]
mat_dipole_x = utils.parse_int_file_2(REFDIR / f"{stub}mux.dat", dim)
mat_dipole_y = utils.parse_int_file_2(REFDIR / f"{stub}muy.dat", dim)
mat_dipole_z = utils.parse_int_file_2(REFDIR / f"{stub}muz.dat", dim)
solver = solvers.ExactInv(C, E, occupations)
solver.tei_mo = (TEI_MO, )
solver.tei_mo_type = AO2MOTransformationType.full
driver = cphf.CPHF(solver)
ao_integrals_dipole = np.stack((mat_dipole_x, mat_dipole_y, mat_dipole_z),
axis=0)
operator_dipole = operators.Operator(label="dipole",
is_imaginary=False,
is_spin_dependent=False)
operator_dipole.ao_integrals = ao_integrals_dipole
driver.add_operator(operator_dipole)
frequencies = (0.0, 0.02, 0.06, 0.1)
driver.set_frequencies(frequencies)
driver.run(hamiltonian=hamiltonian,
spin=spin,
program=None,
program_obj=None)
assert len(driver.results) == len(frequencies)
result__0_00 = np.array([[7.93556221, 0.0, 0.0], [0.0, 3.06821077, 0.0],
[0.0, 0.0, 0.05038621]])
result__0_02 = np.array([[7.94312371, 0.0, 0.0], [0.0, 3.07051688, 0.0],
[0.0, 0.0, 0.05054685]])
result__0_06 = np.array([[8.00414009, 0.0, 0.0], [0.0, 3.08913608, 0.0],
[0.0, 0.0, 0.05186977]])
result__0_10 = np.array([[8.1290378, 0.0, 0.0], [0.0, 3.12731363, 0.0],
[0.0, 0.0, 0.05473482]])
atol = 1.0e-8
rtol = 0.0
np.testing.assert_allclose(driver.results[0],
result__0_00,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[1],
result__0_02,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[2],
result__0_06,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[3],
result__0_10,
rtol=rtol,
atol=atol)
# Reminder: there's no call to do SCF here because we already have
# the MO coefficients.
mol = molecules.molecule_water_sto3g()
mol.build()
polarizability = electric.Polarizability(
Program.PySCF,
mol,
cphf.CPHF(solvers.ExactInv(C, E, occupations)),
C,
E,
occupations,
frequencies=frequencies,
)
polarizability.form_operators()
polarizability.run(hamiltonian=hamiltonian, spin=spin)
polarizability.form_results()
np.testing.assert_allclose(polarizability.polarizabilities[0],
result__0_00,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[1],
result__0_02,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[2],
result__0_06,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[3],
result__0_10,
rtol=rtol,
atol=atol)
def test_final_result_rhf_h2o_sto3g_tda_triplet() -> None:
"""Test correctness of the final result for water/STO-3G with the TDA
approximation/CIS for triplet response induced by the dipole length
operator computed with quantities from disk.
"""
hamiltonian = Hamiltonian.TDA
spin = Spin.triplet
C = utils.fix_mocoeffs_shape(utils.np_load(REFDIR / "C.npz"))
E = utils.fix_moenergies_shape(utils.np_load(REFDIR / "F_MO.npz"))
TEI_MO = utils.np_load(REFDIR / "TEI_MO.npz")
# nocc_alph, nvirt_alph, nocc_beta, nvirt_beta
occupations = np.asarray([5, 2, 5, 2], dtype=int)
stub = "h2o_sto3g_"
dim = occupations[0] + occupations[1]
mat_dipole_x = utils.parse_int_file_2(REFDIR / f"{stub}mux.dat", dim)
mat_dipole_y = utils.parse_int_file_2(REFDIR / f"{stub}muy.dat", dim)
mat_dipole_z = utils.parse_int_file_2(REFDIR / f"{stub}muz.dat", dim)
solver = solvers.ExactInv(C, E, occupations)
solver.tei_mo = (TEI_MO, )
solver.tei_mo_type = AO2MOTransformationType.full
driver = cphf.CPHF(solver)
ao_integrals_dipole = np.stack((mat_dipole_x, mat_dipole_y, mat_dipole_z),
axis=0)
operator_dipole = operators.Operator(label="dipole",
is_imaginary=False,
is_spin_dependent=False)
operator_dipole.ao_integrals = ao_integrals_dipole
driver.add_operator(operator_dipole)
frequencies = (0.0, 0.02, 0.06, 0.1)
driver.set_frequencies(frequencies)
driver.run(hamiltonian=hamiltonian,
spin=spin,
program=None,
program_obj=None)
assert len(driver.results) == len(frequencies)
result__0_00 = np.array([[14.64430714, 0.0, 0.0], [0.0, 8.80921432, 0.0],
[0.0, 0.0, 0.06859496]])
result__0_02 = np.array([[14.68168443, 0.0, 0.0], [0.0, 8.83562647, 0.0],
[0.0, 0.0, 0.0689291]])
result__0_06 = np.array([[14.98774296, 0.0, 0.0], [0.0, 9.0532224, 0.0],
[0.0, 0.0, 0.07172414]])
result__0_10 = np.array([[15.63997724, 0.0, 0.0], [0.0, 9.52504267, 0.0],
[0.0, 0.0, 0.07805428]])
atol = 1.0e-8
rtol = 0.0
np.testing.assert_allclose(driver.results[0],
result__0_00,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[1],
result__0_02,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[2],
result__0_06,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[3],
result__0_10,
rtol=rtol,
atol=atol)
mol = molecules.molecule_water_sto3g()
mol.build()
polarizability = electric.Polarizability(
Program.PySCF,
mol,
cphf.CPHF(solvers.ExactInv(C, E, occupations)),
C,
E,
occupations,
frequencies=frequencies,
)
polarizability.form_operators()
polarizability.run(hamiltonian=hamiltonian, spin=spin)
polarizability.form_results()
np.testing.assert_allclose(polarizability.polarizabilities[0],
result__0_00,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[1],
result__0_02,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[2],
result__0_06,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[3],
result__0_10,
rtol=rtol,
atol=atol)
def test_final_result_rhf_h2o_sto3g_rpa_triplet() -> None:
"""Test correctness of the final result for water/STO-3G with full RPA for
triplet response induced by the dipole length operator computed with
quantities from disk.
"""
hamiltonian = Hamiltonian.RPA
spin = Spin.triplet
C = utils.fix_mocoeffs_shape(utils.np_load(REFDIR / "C.npz"))
E = utils.fix_moenergies_shape(utils.np_load(REFDIR / "F_MO.npz"))
TEI_MO = utils.np_load(REFDIR / "TEI_MO.npz")
# nocc_alph, nvirt_alph, nocc_beta, nvirt_beta
occupations = np.asarray([5, 2, 5, 2], dtype=int)
stub = "h2o_sto3g_"
dim = occupations[0] + occupations[1]
mat_dipole_x = utils.parse_int_file_2(REFDIR / f"{stub}mux.dat", dim)
mat_dipole_y = utils.parse_int_file_2(REFDIR / f"{stub}muy.dat", dim)
mat_dipole_z = utils.parse_int_file_2(REFDIR / f"{stub}muz.dat", dim)
solver = solvers.ExactInv(C, E, occupations)
solver.tei_mo = (TEI_MO, )
solver.tei_mo_type = AO2MOTransformationType.full
driver = cphf.CPHF(solver)
ao_integrals_dipole = np.stack((mat_dipole_x, mat_dipole_y, mat_dipole_z),
axis=0)
operator_dipole = operators.Operator(label="dipole",
is_imaginary=False,
is_spin_dependent=False)
operator_dipole.ao_integrals = ao_integrals_dipole
driver.add_operator(operator_dipole)
frequencies = (0.0, 0.02, 0.06, 0.1)
driver.set_frequencies(frequencies)
driver.run(hamiltonian=hamiltonian,
spin=spin,
program=None,
program_obj=None)
assert len(driver.results) == len(frequencies)
result__0_00 = np.array([[26.59744305, 0.0, 0.0], [0.0, 18.11879557, 0.0],
[0.0, 0.0, 0.07798969]])
result__0_02 = np.array([[26.68282287, 0.0, 0.0], [0.0, 18.19390051, 0.0],
[0.0, 0.0, 0.07837521]])
result__0_06 = np.array([[27.38617401, 0.0, 0.0], [0.0, 18.81922578, 0.0],
[0.0, 0.0, 0.08160226]])
result__0_10 = np.array([[28.91067234, 0.0, 0.0], [0.0, 20.21670386, 0.0],
[0.0, 0.0, 0.08892512]])
atol = 1.0e-8
rtol = 0.0
np.testing.assert_allclose(driver.results[0],
result__0_00,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[1],
result__0_02,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[2],
result__0_06,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[3],
result__0_10,
rtol=rtol,
atol=atol)
mol = molecules.molecule_water_sto3g()
mol.build()
polarizability = electric.Polarizability(
Program.PySCF,
mol,
cphf.CPHF(solvers.ExactInv(C, E, occupations)),
C,
E,
occupations,
frequencies=frequencies,
)
polarizability.form_operators()
polarizability.run(hamiltonian=hamiltonian, spin=spin)
polarizability.form_results()
np.testing.assert_allclose(polarizability.polarizabilities[0],
result__0_00,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[1],
result__0_02,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[2],
result__0_06,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[3],
result__0_10,
rtol=rtol,
atol=atol)
def test_final_result_rhf_h2o_sto3g_tda_triplet():
hamiltonian = "tda"
spin = "triplet"
C = utils.fix_mocoeffs_shape(utils.np_load(REFDIR / "C.npz"))
E = utils.fix_moenergies_shape(utils.np_load(REFDIR / "F_MO.npz"))
TEI_MO = utils.np_load(REFDIR / "TEI_MO.npz")
# nocc_alph, nvirt_alph, nocc_beta, nvirt_beta
occupations = [5, 2, 5, 2]
stub = "h2o_sto3g_"
dim = occupations[0] + occupations[1]
mat_dipole_x = utils.parse_int_file_2(REFDIR / f"{stub}mux.dat", dim)
mat_dipole_y = utils.parse_int_file_2(REFDIR / f"{stub}muy.dat", dim)
mat_dipole_z = utils.parse_int_file_2(REFDIR / f"{stub}muz.dat", dim)
solver = iterators.ExactInv(C, E, occupations)
solver.tei_mo = (TEI_MO, )
solver.tei_mo_type = "full"
driver = cphf.CPHF(solver)
ao_integrals_dipole = np.stack((mat_dipole_x, mat_dipole_y, mat_dipole_z),
axis=0)
operator_dipole = operators.Operator(label="dipole",
is_imaginary=False,
is_spin_dependent=False)
operator_dipole.ao_integrals = ao_integrals_dipole
driver.add_operator(operator_dipole)
frequencies = (0.0, 0.02, 0.06, 0.1)
driver.set_frequencies(frequencies)
driver.run(solver_type="exact", hamiltonian=hamiltonian, spin=spin)
assert len(driver.results) == len(frequencies)
result__0_00 = np.array([[14.64430714, 0.0, 0.0], [0.0, 8.80921432, 0.0],
[0.0, 0.0, 0.06859496]])
result__0_02 = np.array([[14.68168443, 0.0, 0.0], [0.0, 8.83562647, 0.0],
[0.0, 0.0, 0.0689291]])
result__0_06 = np.array([[14.98774296, 0.0, 0.0], [0.0, 9.0532224, 0.0],
[0.0, 0.0, 0.07172414]])
result__0_10 = np.array([[15.63997724, 0.0, 0.0], [0.0, 9.52504267, 0.0],
[0.0, 0.0, 0.07805428]])
atol = 1.0e-8
rtol = 0.0
np.testing.assert_allclose(driver.results[0],
result__0_00,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[1],
result__0_02,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[2],
result__0_06,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[3],
result__0_10,
rtol=rtol,
atol=atol)
mol = molecules.molecule_water_sto3g()
mol.build()
polarizability = electric.Polarizability(Program.PySCF, mol, C, E,
occupations, frequencies)
polarizability.form_operators()
polarizability.run(hamiltonian=hamiltonian, spin=spin)
polarizability.form_results()
np.testing.assert_allclose(polarizability.polarizabilities[0],
result__0_00,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[1],
result__0_02,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[2],
result__0_06,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[3],
result__0_10,
rtol=rtol,
atol=atol)
return
def test_final_result_rhf_h2o_sto3g_tda_singlet():
hamiltonian = "tda"
spin = "singlet"
C = utils.fix_mocoeffs_shape(utils.np_load(REFDIR / "C.npz"))
E = utils.fix_moenergies_shape(utils.np_load(REFDIR / "F_MO.npz"))
TEI_MO = utils.np_load(REFDIR / "TEI_MO.npz")
# nocc_alph, nvirt_alph, nocc_beta, nvirt_beta
occupations = [5, 2, 5, 2]
stub = "h2o_sto3g_"
dim = occupations[0] + occupations[1]
mat_dipole_x = utils.parse_int_file_2(REFDIR / f"{stub}mux.dat", dim)
mat_dipole_y = utils.parse_int_file_2(REFDIR / f"{stub}muy.dat", dim)
mat_dipole_z = utils.parse_int_file_2(REFDIR / f"{stub}muz.dat", dim)
solver = iterators.ExactInv(C, E, occupations)
solver.tei_mo = (TEI_MO, )
solver.tei_mo_type = "full"
driver = cphf.CPHF(solver)
ao_integrals_dipole = np.stack((mat_dipole_x, mat_dipole_y, mat_dipole_z),
axis=0)
operator_dipole = operators.Operator(label="dipole",
is_imaginary=False,
is_spin_dependent=False)
operator_dipole.ao_integrals = ao_integrals_dipole
driver.add_operator(operator_dipole)
frequencies = (0.0, 0.02, 0.06, 0.1)
driver.set_frequencies(frequencies)
driver.run(solver_type="exact", hamiltonian=hamiltonian, spin=spin)
assert len(driver.results) == len(frequencies)
result__0_00 = np.array([[8.89855952, 0.0, 0.0], [0.0, 4.00026556, 0.0],
[0.0, 0.0, 0.0552774]])
result__0_02 = np.array([[8.90690928, 0.0, 0.0], [0.0, 4.00298342, 0.0],
[0.0, 0.0, 0.05545196]])
result__0_06 = np.array([[8.97427725, 0.0, 0.0], [0.0, 4.02491517, 0.0],
[0.0, 0.0, 0.05688918]])
result__0_10 = np.array([[9.11212633, 0.0, 0.0], [0.0, 4.06981937, 0.0],
[0.0, 0.0, 0.05999934]])
atol = 1.0e-8
rtol = 0.0
np.testing.assert_allclose(driver.results[0],
result__0_00,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[1],
result__0_02,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[2],
result__0_06,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[3],
result__0_10,
rtol=rtol,
atol=atol)
mol = molecules.molecule_water_sto3g()
mol.build()
polarizability = electric.Polarizability(Program.PySCF, mol, C, E,
occupations, frequencies)
polarizability.form_operators()
polarizability.run(hamiltonian=hamiltonian, spin=spin)
polarizability.form_results()
np.testing.assert_allclose(polarizability.polarizabilities[0],
result__0_00,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[1],
result__0_02,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[2],
result__0_06,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[3],
result__0_10,
rtol=rtol,
atol=atol)
return
def test_final_result_rhf_h2o_sto3g_rpa_singlet():
hamiltonian = "rpa"
spin = "singlet"
C = utils.fix_mocoeffs_shape(utils.np_load(REFDIR / "C.npz"))
E = utils.fix_moenergies_shape(utils.np_load(REFDIR / "F_MO.npz"))
TEI_MO = utils.np_load(REFDIR / "TEI_MO.npz")
# nocc_alph, nvirt_alph, nocc_beta, nvirt_beta
occupations = [5, 2, 5, 2]
stub = "h2o_sto3g_"
dim = occupations[0] + occupations[1]
mat_dipole_x = utils.parse_int_file_2(REFDIR / f"{stub}mux.dat", dim)
mat_dipole_y = utils.parse_int_file_2(REFDIR / f"{stub}muy.dat", dim)
mat_dipole_z = utils.parse_int_file_2(REFDIR / f"{stub}muz.dat", dim)
solver = iterators.ExactInv(C, E, occupations)
solver.tei_mo = (TEI_MO, )
solver.tei_mo_type = "full"
driver = cphf.CPHF(solver)
ao_integrals_dipole = np.stack((mat_dipole_x, mat_dipole_y, mat_dipole_z),
axis=0)
operator_dipole = operators.Operator(label="dipole",
is_imaginary=False,
is_spin_dependent=False)
operator_dipole.ao_integrals = ao_integrals_dipole
driver.add_operator(operator_dipole)
frequencies = (0.0, 0.02, 0.06, 0.1)
driver.set_frequencies(frequencies)
driver.run(solver_type="exact", hamiltonian=hamiltonian, spin=spin)
assert len(driver.results) == len(frequencies)
result__0_00 = np.array([[7.93556221, 0.0, 0.0], [0.0, 3.06821077, 0.0],
[0.0, 0.0, 0.05038621]])
result__0_02 = np.array([[7.94312371, 0.0, 0.0], [0.0, 3.07051688, 0.0],
[0.0, 0.0, 0.05054685]])
result__0_06 = np.array([[8.00414009, 0.0, 0.0], [0.0, 3.08913608, 0.0],
[0.0, 0.0, 0.05186977]])
result__0_10 = np.array([[8.1290378, 0.0, 0.0], [0.0, 3.12731363, 0.0],
[0.0, 0.0, 0.05473482]])
atol = 1.0e-8
rtol = 0.0
np.testing.assert_allclose(driver.results[0],
result__0_00,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[1],
result__0_02,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[2],
result__0_06,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[3],
result__0_10,
rtol=rtol,
atol=atol)
# Reminder: there's no call to do SCF here because we already have
# the MO coefficients.
mol = molecules.molecule_water_sto3g()
mol.build()
polarizability = electric.Polarizability(Program.PySCF, mol, C, E,
occupations, frequencies)
polarizability.form_operators()
polarizability.run(hamiltonian=hamiltonian, spin=spin)
polarizability.form_results()
np.testing.assert_allclose(polarizability.polarizabilities[0],
result__0_00,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[1],
result__0_02,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[2],
result__0_06,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[3],
result__0_10,
rtol=rtol,
atol=atol)
return
def test_final_result_rhf_h2o_sto3g_rpa_triplet():
hamiltonian = "rpa"
spin = "triplet"
C = utils.fix_mocoeffs_shape(utils.np_load(REFDIR / "C.npz"))
E = utils.fix_moenergies_shape(utils.np_load(REFDIR / "F_MO.npz"))
TEI_MO = utils.np_load(REFDIR / "TEI_MO.npz")
# nocc_alph, nvirt_alph, nocc_beta, nvirt_beta
occupations = [5, 2, 5, 2]
stub = "h2o_sto3g_"
dim = occupations[0] + occupations[1]
mat_dipole_x = utils.parse_int_file_2(REFDIR / f"{stub}mux.dat", dim)
mat_dipole_y = utils.parse_int_file_2(REFDIR / f"{stub}muy.dat", dim)
mat_dipole_z = utils.parse_int_file_2(REFDIR / f"{stub}muz.dat", dim)
solver = iterators.ExactInv(C, E, occupations)
solver.tei_mo = (TEI_MO, )
solver.tei_mo_type = "full"
driver = cphf.CPHF(solver)
ao_integrals_dipole = np.stack((mat_dipole_x, mat_dipole_y, mat_dipole_z),
axis=0)
operator_dipole = operators.Operator(label="dipole",
is_imaginary=False,
is_spin_dependent=False)
operator_dipole.ao_integrals = ao_integrals_dipole
driver.add_operator(operator_dipole)
frequencies = (0.0, 0.02, 0.06, 0.1)
driver.set_frequencies(frequencies)
driver.run(solver_type="exact", hamiltonian=hamiltonian, spin=spin)
assert len(driver.results) == len(frequencies)
result__0_00 = np.array([[26.59744305, 0.0, 0.0], [0.0, 18.11879557, 0.0],
[0.0, 0.0, 0.07798969]])
result__0_02 = np.array([[26.68282287, 0.0, 0.0], [0.0, 18.19390051, 0.0],
[0.0, 0.0, 0.07837521]])
result__0_06 = np.array([[27.38617401, 0.0, 0.0], [0.0, 18.81922578, 0.0],
[0.0, 0.0, 0.08160226]])
result__0_10 = np.array([[28.91067234, 0.0, 0.0], [0.0, 20.21670386, 0.0],
[0.0, 0.0, 0.08892512]])
atol = 1.0e-8
rtol = 0.0
np.testing.assert_allclose(driver.results[0],
result__0_00,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[1],
result__0_02,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[2],
result__0_06,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(driver.results[3],
result__0_10,
rtol=rtol,
atol=atol)
mol = molecules.molecule_water_sto3g()
mol.build()
polarizability = electric.Polarizability(Program.PySCF, mol, C, E,
occupations, frequencies)
polarizability.form_operators()
polarizability.run(hamiltonian=hamiltonian, spin=spin)
polarizability.form_results()
np.testing.assert_allclose(polarizability.polarizabilities[0],
result__0_00,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[1],
result__0_02,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[2],
result__0_06,
rtol=rtol,
atol=atol)
np.testing.assert_allclose(polarizability.polarizabilities[3],
result__0_10,
rtol=rtol,
atol=atol)
return
