discretise_utils#

Utils for converting lists of atoms to a discretised volume.

Functions

do_binning(x, loc, Rmax, d, GPU)

Utility function which takes in a mesh, atom locations, atom radius and minimal grid-spacing and returns a binned array of atom indices.

get_atoms(Z[, returnFunc, dtype])

This function returns an approximation of the atom with atomic number Z using a list of Gaussians.

get_discretisation(loc, Z, x[, GPU, ZERO, ...])

Parameters:

rebin(x, loc, r, k, mem)

Bins each location into a grid subject to memory constraints.