def test_make_atomic_ring(self):
spacing = 1.
basis = 'sto-3g'
for n_atoms in range(2, 10):
molecule = make_atomic_ring(n_atoms, spacing, basis)
# Check that ring is centered.
vector_that_should_sum_to_zero = 0.
for atom in molecule.geometry:
for coordinate in atom[1]:
vector_that_should_sum_to_zero += coordinate
self.assertAlmostEqual(vector_that_should_sum_to_zero, 0.)
# Check that the spacing between the atoms is correct.
for atom_index in range(n_atoms):
if atom_index:
atom_b = molecule.geometry[atom_index]
coords_b = atom_b[1]
atom_a = molecule.geometry[atom_index - 1]
coords_a = atom_a[1]
observed_spacing = numpy.sqrt(
numpy.square(coords_b[0] - coords_a[0]) +
numpy.square(coords_b[1] - coords_a[1]) +
numpy.square(coords_b[2] - coords_a[2]))
self.assertAlmostEqual(observed_spacing, spacing)
# Select calculations.
force_recompute = 1
run_scf = 1
run_mp2 = 1
run_cisd = 1
run_ccsd = 1
run_fci = 1
verbose = 1
tolerate_error = 1
# Generate data.
for n_electrons in range(2, max_electrons + 1):
# Initialize.
molecule = make_atomic_ring(n_electrons, spacing, basis)
if os.path.exists(molecule.filename + '.hdf5'):
molecule.load()
# To run or not to run.
if run_scf and not molecule.hf_energy:
run_job = 1
elif run_mp2 and not molecule.mp2_energy:
run_job = 1
elif run_cisd and not molecule.cisd_energy:
run_job = 1
elif run_ccsd and not molecule.ccsd_energy:
run_job = 1
elif run_fci and not molecule.fci_energy:
run_job = 1
else: