get_discretisation#
- diffsims.utils.discretise_utils.get_discretisation(loc, Z, x, GPU=False, ZERO=None, dtype=('f8', 'c16'), pointwise=False, FT=False, **kwargs)[source]#
- Parameters:
- locnumpy.ndarray, (
n, 3) Atoms to bin
- Zstr, int,
ornumpy.ndarray [str or int], (n,) atom labels, either string or atomic masses.
- xlist [numpy.ndarray [float]]
Dictates mesh over which to discretise. Volume will be discretised at points [x[0][i],x[1][j],…]
- GPUbool,
optional If True (default) then attempts to use the GPU.
- ZEROfloat > 0
Approximation threshold
- dtype(str, str),
optional Real and complex data precisions to use, default=(‘float64’, ‘complex128’)
- pointwisebool,
optional If True (default) then computes pointwise atomic potentials on mesh points, else averages the potential over cube of same size as the discretisation.
- FTbool,
optional If True then computes the Fourier transform directly on the reciprocal mesh, otherwise (default) computes the volume potential
- locnumpy.ndarray, (
- Returns:
- outnumpy.ndarray, (
x[0]:obj:.size,x[1]:obj:.size,x[2]:obj:.size) Discretisation of atoms defined by loc/Z on mesh defined by x.
- outnumpy.ndarray, (