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Figure 1
Pseudocode for updating the magnetic and structure Fourier components using the intermediate results. For a given change in the supercell at location (R1, R2, R3, j), a nested for loop of size N1 × N2 × N3 is needed to update the Fourier components. By comparison, recalculation of the DFT by FFT requires on the order of N1N2N3log2(N1N2N3) operations.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 54| Part 6| December 2021| Pages 1867-1885
https://doi.org/10.1107/S1600576721010141
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