CASINO manual - Theory of Condensed Matter

• localizer: Utility to read in a pwfn.data file containing extended orbitals expanded in plane
waves and generate localized orbitals, also represented in a plane-wave basis. See Sec. 27.
• louis: MDT’s pilot wave quantum trajectory code, included with casino to help with the
development of pilot-wave QMC. Also includes the utilities runlouis, plot louis, louishelp,
louisplot2d, louisplot3d and modify louis inputs, which do the obvious things. See
utils/louis/README for more details.
• make new mpc: Convert casino 1.x density.data and eepot.data files into casino 2.x
mpc.data. Located in the converters 2.0 directory.
• make p stars: Utility for helping users construct p terms in the Jastrow factor. Type
make p stars and answer the questions. Note that p should have the symmetry of the simulation
cell rather than the primitive cell. See Sec. 22.
• menugrep Script to facilitate the process of editing lines containing items found by grep: useful
for editing the casino source code. See documentation in ~/CASINO/utils/menugrep/.
• modify inputs: Simultaneously modify all input files in subdirectories of the current directory
(e.g., ~/CASINO/examples/) by adding or deleting keywords or by changing the value of a
keyword. I (MDT) can remember a time when I did this by hand (with 100+ examples); that
was entertaining.
• mpr: Pretty printing script for source-code listings, which saves trees (assuming a2ps has been
set up correctly for your system).
• multirun: Script for running several casino runs sequentially changing any set of parameters
in the input file for each of them.
• nstring: Generate integer number sequences. Useful for strings required in correlation.data
files.
• plot 2D: This script generates 2D plots of trial wave functions and particle positions using
data produced by qmc plot. The script uses gnuplot. See the documentation in
~/CASINO/utils/plot 2D/ for further information.
• plot bffield, plot bfphi: These scripts generate 2D plots of the backflow transformation and
the inhomogeneous φ term (electron–electron–nucleus) of the backflow transformation. They
make use of gnuplot. See documentation in ~/CASINO/utils/plot backflow/.
• plot expval: General program to read a casino-produced expval.data file and visualize the
results. Converts the data to standard 1D lineplot.dat files which can be visualized with xmgrace,
or 2Dplot.dat/3Dplot.dat files for higher dimensional data which can be visualized
by gnuplot (via the casino plot 2D utility).
• plot hist: General program to read vmc.hist and dmc.hist files and plot selected quantities
as a function of move number.
• plot reblock: This script uses xmgrace to plot the reblocked standard error in the mean
energy against reblocking transformation number, which is contained in the reblock.plot file
produced by the reblock utility. An example of the use of this script is given in Sec. 6.2.
• plot mpc: Reads a casino mpc.data file (containing a Fourier representation of the density of
the Slater wave function and a Fourier representation of 1/r treated with the minimum image
convention). It can convert the data to standard 1D lineplot.dat files which can be visualized
with xmgrace, or 2Dplot.dat/3Dplot.dat files for higher dimensional data which can be
visualized by gnuplot (via the casino plot 2D utility).
• ptm: Manipulate pseudopotentials on radial grids or as Gaussian expansions. See documentation
in ~/CASINO/utils/ptm/.
• runvp: Utility to run a calculation using several workstations as if they formed a cluster (TCM
only for the moment).
• quad fit: Program for carrying out a quadratic fit to a set of data, in order to find a local
extremum. Simply type quad fit and supply the code with the name of a file containing columns
of data in the form x, y or x, y, δy.
118