def test_magnetizability_rhf():
mol = molecules.molecule_glycine_sto3g()
mol.build()
mf = pyscf.scf.RHF(mol)
mf.scf()
C = utils.fix_mocoeffs_shape(mf.mo_coeff)
E = utils.fix_moenergies_shape(mf.mo_energy)
occupations = utils.occupations_from_pyscf_mol(mol, C)
calculator_common = magnetic.Magnetizability(Program.PySCF, mol, C, E, occupations)
calculator_common.form_operators()
calculator_common.run(hamiltonian="rpa", spin="singlet")
calculator_common.form_results()
ref_eigvals, ref_iso, _ = utils.tensor_printer(ref_magnetizability_rhf)
res_eigvals, res_iso, _ = utils.tensor_printer(calculator_common.magnetizability)
thresh_eigval = 1.0e-3
for i in range(3):
assert abs(ref_eigvals[i] - res_eigvals[i]) < thresh_eigval
# TODO it isn't so simple; there are actually many more terms
# present when using London orbitals.
# calculator_giao = magnetic.Magnetizability(mol, C, E, occupations, hamiltonian='rpa', spin='singlet', use_giao=True)
# calculator_giao.form_operators()
# calculator_giao.run()
# calculator_giao.form_results()
return
def test_magnetizability_uhf() -> None:
mol = molecules.molecule_glycine_sto3g()
mol.charge = 1
mol.spin = 1
mol.build()
mf = pyscf.scf.uhf.UHF(mol)
mf.scf()
C = utils.fix_mocoeffs_shape(mf.mo_coeff)
E = utils.fix_moenergies_shape(mf.mo_energy)
occupations = occupations_from_pyscf_mol(mol, C)
calculator_common = magnetic.Magnetizability(
Program.PySCF,
mol,
cphf.CPHF(solvers.ExactInv(C, E, occupations)),
C,
E,
occupations,
)
calculator_common.form_operators()
calculator_common.run(hamiltonian=Hamiltonian.RPA, spin=Spin.singlet)
calculator_common.form_results()
ref_eigvals, ref_iso, _ = utils.tensor_printer(ref_magnetizability_rohf)
res_eigvals, res_iso, _ = utils.tensor_printer(
calculator_common.magnetizability)
thresh_eigval = 1.0e-1
for i in range(3):
assert abs(ref_eigvals[i] - res_eigvals[i]) < thresh_eigval
def test_iterators():
"""Test that each kind of iterator gives identical results."""
mol = molecules_pyscf.molecule_glycine_sto3g()
mol.charge = 1
mol.spin = 1
mol.build()
mf = pyscf.scf.uhf.UHF(mol)
mf.scf()
assert isinstance(mf.mo_coeff, np.ndarray)
assert len(mf.mo_coeff) == 2
C = utils.fix_mocoeffs_shape(mf.mo_coeff)
E = utils.fix_moenergies_shape(mf.mo_energy)
occupations = utils.occupations_from_pyscf_mol(mol, C)
solver_ref = iterators.ExactInv(C, E, occupations)
calculator_ref = magnetic.Magnetizability(Program.PySCF,
mol,
C,
E,
occupations,
solver=solver_ref)
calculator_ref.form_operators()
calculator_ref.run(hamiltonian="rpa", spin="singlet")
calculator_ref.form_results()
ref = calculator_ref.magnetizability
inv_funcs = (sp.linalg.inv, sp.linalg.pinv, sp.linalg.pinv2)
thresh = 6.0e-14
for inv_func in inv_funcs:
solver_res = iterators.ExactInv(C, E, occupations, inv_func=inv_func)
calculator_res = magnetic.Magnetizability(Program.PySCF,
mol,
C,
E,
occupations,
solver=solver_res)
calculator_res.form_operators()
calculator_res.run(hamiltonian="rpa", spin="singlet")
calculator_res.form_results()
np.testing.assert_equal(
np.sign(calculator_ref.magnetizability),
np.sign(calculator_res.magnetizability),
)
diff = calculator_ref.magnetizability - calculator_res.magnetizability
abs_diff = np.abs(diff)
print(abs_diff)
assert np.all(abs_diff < thresh)
return