def _get_empty_sdata(self, use_fine_bins: bool = False,
max_order: Optional[int] = None) -> SData:
"""
Initialise an appropriate SData object for this calculation
"""
bin_centres = self._fine_bin_centres if use_fine_bins else self._bin_centres
if max_order is None:
max_order = self._quantum_order_num
return SData.get_empty(frequencies=bin_centres,
atom_keys=list(self._abins_data.get_atoms_data().extract().keys()),
order_keys=[f'order_{n}' for n in range(1, max_order + 1)],
temperature=self._temperature, sample_form=self._sample_form)
def test_s_data_get_empty(self):
from itertools import product
sdata = SData.get_empty(frequencies=np.linspace(1., 5., 10),
atom_keys=['atom_2', 'atom_3'],
order_keys=['order_2', 'order_3'],
temperature=101.,
sample_form='etherial')
with self.assertRaises(IndexError):
sdata[1]
with self.assertRaises(KeyError):
sdata[2]['order_1']
for atom, order in product([2, 3], ['order_2', 'order_3']):
assert_almost_equal(sdata[atom][order], np.zeros(10))
assert_almost_equal(sdata.get_temperature(), 101.)
self.assertEqual(sdata.get_sample_form(), 'etherial')
def _get_empty_sdata(self,
use_fine_bins: bool = False,
max_order: Optional[int] = None,
shape=None) -> SData:
"""
Initialise an appropriate SData object for this calculation
Args:
shape:
'1d', '2d', or None. If '1d', spectra are 1-D (corresponding to
energy). If '2d', spectra have rows corresponding to q bin
centres. If None, detect dimensions based on presence of
self._q_bin_centres.
"""
bin_centres = self._fine_bin_centres if use_fine_bins else self._bin_centres
if max_order is None:
max_order = self._quantum_order_num
if (shape and shape.lower() == '1d') or (shape is None and
self._q_bin_centres is None):
n_rows = None
q_bins = None
else:
n_rows = len(self._q_bin_centres)
q_bins = self._q_bins
return SData.get_empty(
frequencies=bin_centres,
atom_keys=list(self._abins_data.get_atoms_data().extract().keys()),
order_keys=[f'order_{n}' for n in range(1, max_order + 1)],
n_rows=n_rows,
temperature=self._temperature,
sample_form=self._sample_form,
q_bins=q_bins)