def test_get_orbital_resolved_dos(self):
for es in self.es_list:
dos = Dos(es_obj=es, n_bins=100)
if es.grand_dos_matrix is not None:
self.assertIsInstance(es.grand_dos_matrix, np.ndarray)
_, _, _, _, n_orbitals = np.shape(dos.es_obj.grand_dos_matrix)
total_rdos = np.zeros_like(dos.t_dos)
for i in range(n_orbitals):
r_dos = dos.get_orbital_resolved_dos([i])
total_rdos += r_dos
self.assertTrue(np.allclose(dos.t_dos, total_rdos))
def test_get_spatial_orbital_resolved_dos(self):
for es in self.es_list:
dos = Dos(es_obj=es, n_bins=100)
if es.grand_dos_matrix is not None:
self.assertIsInstance(es.grand_dos_matrix, np.ndarray)
_, _, _, n_atoms, n_orbitals = np.shape(
dos.es_obj.grand_dos_matrix)
atom_indices = np.arange(n_atoms)
orbital_indices = np.arange(n_orbitals)
r_dos = dos.get_spatial_orbital_resolved_dos(
atom_indices=atom_indices, orbital_indices=orbital_indices)
self.assertTrue(np.allclose(dos.t_dos, r_dos))
def test_init_from_es(self):
for es in self.es_list:
if es.grand_dos_matrix is not None:
self.assertIsInstance(es.grand_dos_matrix, np.ndarray)
dos = Dos(es_obj=es, n_bins=100)
self.assertIsInstance(dos.energies, np.ndarray)
self.assertIsInstance(dos.t_dos, np.ndarray)
self.assertIsInstance(dos.orbital_dict, dict)
self.assertIsInstance(dos.n_bins, int)
self.assertEqual(len(dos.energies), len(dos.t_dos))
if es.grand_dos_matrix is None:
self.assertRaises(NoResolvedDosError,
dos.get_spatially_resolved_dos,
atom_indices=[0])
self.assertRaises(
NoResolvedDosError,
dos.get_orbital_resolved_dos,
orbital_indices=[0],
)
self.assertRaises(
NoResolvedDosError,
dos.get_spatial_orbital_resolved_dos,
atom_indices=[0],
orbital_indices=[0],
)
else:
self.assertIsInstance(dos.es_obj.grand_dos_matrix, np.ndarray)
def get_dos(self, n_bins=100):
"""
Gives a pyiron.objects.waves.dos.Dos instance
Args:
n_bins (int): Number of histogram bins for the dos
Returns:
pyiron.objects.waves.dos.Dos: Dos instance
"""
dos_obj = Dos(n_bins=n_bins, es_obj=self)
return dos_obj