yaml2forceconstant.rb

Print elements of force constant tensor as a function of distance between atoms. To write force constants into frophorun.yaml, it is needed to specify 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.rb

Plotting 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