use maximum rather than minimum decimation factor for DFT convergence criteria #1796
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stevengj
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Oct 23, 2021
Co-authored-by: Steven G. Johnson <stevenj@mit.edu>
smartalecH
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Oct 27, 2021
mawc2019
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Nov 3, 2021
… criteria (NanoComp#1796) * use maximum rather than minimum decimation factor for DFT convergence criteria * Update src/dft.cpp Co-authored-by: Steven G. Johnson <stevenj@mit.edu> Co-authored-by: Steven G. Johnson <stevenj@mit.edu>
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The
stop_when_dft_decayedconvergence-criteria function introduced in #1740 uses a measurement interval (in number of timesteps) which is the maximum of two quantities: (1) the period of the largest frequency or (2) the smallest DFT decimation factor. However, (2) is incorrect because it could mean that not all the DFT fields have been updated before checking for convergence. The correct approach would be to use the largest DFT decimation factor.