soprano.collection.generate.rattle

Generator producing structures rattled of a given amount

Functions

rattleGen(struct[, amplitude, n, method])

Generator function to create multiple structures by randomly displacing atoms of a given amount.

soprano.collection.generate.rattle.rattleGen(struct, amplitude=0.01, n=100, method='uniform')

Generator function to create multiple structures by randomly displacing atoms of a given amount.

Args:

struct (ase.Atoms): the starting structure to randomize

amplitude (float or np.ndarray): the amplitude of the random

displacement. Can be a single float

for all atoms, a 1D numpy array of

length N (N being the number of

atoms, one value each) or a 2D numpy

array of shape (N,3) (one value for

each dimension).

These values are used as interval for

uniform random numbers and as stdev

for normal random numbers

n (int): maximum number of structures to generate. If set to None will

generate infinite structures

method (str): must be either ‘uniform’ or ‘normal’. In the first case

the rattling will be a uniform random number between

+amplitude and -amplitude. In the second case it will be

a gaussian random number with +amplitude standard

deviation.

Returns:

rattleGenerator (generator): an iterator that yields copies of the

base structure with randomly displaced

atoms.