matscipy.spatial_correlation_function
Compute the spatial correlation of a given function. Distances larger than a cut-off are calculated by fourier transformation, while shorter distances are calculated directly. coords.shape=(n_atoms,3) cell_vectors=[[x1,y1,z1],[x2,y2,z2],[x3,y3,z3]]
options: #1)dimensions of correlation [dim=]
a: along all 3 dimensions -> total distance: None (default) b: along only one dimension, ignoring other components: 0..2
- #2)mode to assign the atomic values to the FFT grid points [delta=]
a: assign value to the nearest grid point: simple (default) b: assign value to the 8 nearest grid points, distributed
proportional to their distance: else
- #3)nomalisation by variance of values [norm=]
a: off: False (default) b: on: True
Functions
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- matscipy.spatial_correlation_function.betrag(vec)
- matscipy.spatial_correlation_function.max_rad(cell_vectors)
- matscipy.spatial_correlation_function.spatial_correlation_function(atoms, values, length_cutoff=None, output_gridsize=None, FFT_cutoff=None, approx_FFT_gridsize=None, dim=None, delta='simple', norm=False)
- matscipy.spatial_correlation_function.spatial_correlation_function_near(atoms, values, gridsize=None, cutoff=None, norm=False)