Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Numerical integration over an internal coordinate, which occurs in incommensurate structure refinement, has been reconsidered. An algorithm based on the fast Fourier transform has been implemented and tested. This new procedure is faster and more accurate, especially for highly anharmonic structures. In addition, the computing time is less sensitive with respect to the range of harmonics and accuracy.
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