CASINO is distributed with a means of visualizing the results of a Diffusion Monte Carlo run using the command: graphdmc. This is obviously useful. However when I was trying to use this, I ran into some problems. The data I was attempting to plot was from a QMC of a water molecule using a trial wave function generated by Gaussian 09 using the Hartree-Fock method. The run had 1 million statistics collecting steps and a target population of 1000. The problem I encountered occured when the command was run; gnuplot would open a term window and hang most likely a result of the number of points being plotted (1 million steps for each of the 4 lines plotted).
#The Solution:
I decided if gnuplot saved an image instead of attempting to draw to screen then this would solve the problem. I modified the original command and output a vector image (SVG). Using inkscape, I then rendered to a 600 dpi png.
Modified Code is unavailable in compliance with the legal agreement with CASINO.
#The Solution (part 2):
The plot was acceptable, but I like to do things myself so I wrote a python program to do the same thing. I also included a legend and modified the plot titles. I like consistency so this will match the style of the other plots in my presentations, etc. In retrospect, the \(\tau\) by itself as the x-axis label isn’t incredibly informative so I may change that to Imaginary time steps or something along those lines.
Once again, the python code is available on my github here.
