def _calculate_powder(self):
"""
Calculates powder data (a_tensors, b_tensors according to aCLIMAX manual).
"""
# define container for powder data
powder = AbinsModules.PowderData(num_atoms=self._num_atoms)
k_indices = sorted(self._frequencies.keys(
)) # make sure dictionary keys are in the same order on each machine
b_tensors = {}
a_tensors = {}
if PATHOS_FOUND:
threads = AbinsModules.AbinsParameters.threads
p_local = ProcessPool(nodes=threads)
tensors = p_local.map(self._calculate_powder_k, k_indices)
else:
tensors = [self._calculate_powder_k(k=k) for k in k_indices]
for indx, k in enumerate(k_indices):
a_tensors[k] = tensors[indx][0]
b_tensors[k] = tensors[indx][1]
# fill powder object with powder data
powder.set(dict(b_tensors=b_tensors, a_tensors=a_tensors))
return powder
def load_formatted_data(self):
"""
Loads mean square displacements.
:returns: object of type PowderData with mean square displacements.
"""
data = self._clerk.load(list_of_datasets=["powder_data"])
k_pkt = AbinsModules.AbinsConstants.GAMMA_POINT
powder_data = AbinsModules.PowderData(num_atoms=data["datasets"]["powder_data"]["b_tensors"][k_pkt].shape[0])
powder_data.set(data["datasets"]["powder_data"])
return powder_data
