`FORCE_CONSTANTS = WRITE`

. Gnuplot style datum
are output to standard output. The first part contains broaden and
superposed elements of force constant matrix as a function of
distance. The successive elements of force constants are broadened by
Gaussian function and are normalized by their values. The second part
contains just the elements as a function of distance. This part is
good to see the convergence of elements themselves.

usage

yaml2forceconstant.rb [frophorun.yaml]

example

yaml2forceconstant.rbPlotting examples of Gnuplot are written as follows,

p "stdout.dat" index 0 w l p "stdout.dat" index 1 using 3:4 w imp p "stdout.dat" index 1 using 3:(log10(abs($4)) w imp

togo 2009-02-12