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\(drf90\)

classical-only part of the Direct (or Discrete) Reaction Field (DRF) approach
Current version: 2012.01 (shared with CC-BY-NC license). See also all python tools and the drf90 pages.

AUTOCORR block/namelist for AutoCorrelation parameters

With this block you can specify if you want to make a correlation function for either atomic coordinates or velocities. This means you take N reference points and see how the properties (in this case atomic coordinates/velocities) correlate with the value at the reference points. Other properties could also be correlated (of course), but they have not been implemented yet. If other properties are needed, contact M.Swart.
parameter
description
default
\(idcorr\)
Parameter controlling for which property an autocorrelation function should be made:
  • 0: No Autocorrelation functions should be made
  • 1: Autocorrelate atomic coordinates
  • 2: Autocorrelate atomic velocities
  • 3: Autocorrelate atomic coordinates & velocities
0
\(mxcorr\)
Number of steps for autocorrelation
100
\(nskip\)
Make a new reference point at every NSKIP'th step
1