Required keywords


Keyword

Description


name = S 
The 'name' directory of the previous clusterstat run and
directory to which output files are written. 

Optional keywords


Keyword

Description


steps = I (,I1) 
The number of MonteCarlo steps to be processed. If one value
is given, the first I steps
are read, if two numbers are given, steps
I to
I1 are read.
Default: all steps will be processed. 

logminmax = I (,I1) 
Enable logging of the set of samples with the smallest and
lowest values concerning the true potential, the approximated potential
and the difference between them.
The first number denotes the maximum number of samples to be logged,
the second, if given, the minimum number of samples to be skipped
before the next sample can be logged. This can be used to avoid logging
of all samples when the random walker is in a certain region of the PES
that produces large errors etc. 

countsamples = R,R1 (,S) 
Count the number of samples for which the contribution of a
cluster is NOT in the region between R and R1. S is a unit, i.e.,
one of "cm1", "eV", "meV", "au",
"kcal/mol" or "kJ/mol". 

densities = S (,S1) 
Calculate 1D and/or 2D densities (histograms) for the
coordinate vectors of the random walker. S and S1 can be one of "1D"
and "2D". If "1D" is set, all onedimensional densities are calculated,
if "2D" is set, all twodimensional densities are calculated. Requires
keyword "bins". 

bins = I 
The number of bins used in the
calculation of the densities. 

outunit = S 
Unit in which the output is
written. Default: same as used in the clusterstat run. 

overwrite 
Allow overwriting of existing files in the 'name' directory.
Similar to option w in the command line. 

mean 
Write orderdependent and referencedependent cumulative mean
error of the cluster expansion to file. 

rms 
Write orderdependent and
referencedependent cumulative rootmeansquare error of the cluster
expansion to file. 

auto 
Calculate the autocorrelation
of the trajectory of the random walker to file
(to check the quality of the random walk). 

clusterstatistics 
Write detailed statistics for
each cluster to file. 
