Elimination of minimal FFT grid-size limitations (original) (raw)
The fast Fourier transform (FFT) algorithm as normally formulated allows one to compute the Fourier transform of up to N complex structure factors, F(h), N/2 ≥ h > −N/2, if the transform ρ(r) is computed on an _N_-point grid. Most crystallographic FFT programs test the ranges of the Miller indices of the input data to ensure that the total number of grid divisions in the x, y and z directions of the cell is sufficiently large enough to perform the FFT. This note calls attention to a simple remedy whereby an FFT can be used to compute the transform on as coarse a grid as one desires without loss of precision.