plot_Energy.sh, plot_NormCorr.sh, plot_devmax.sh, plot_lr.sh, plot_ratiodyn.sh

Description

The plot_* shell scripts in the bin directory grep lines from TurboRVB standard output (optimization, MD, etc.) and drive gnuplot to inspect convergence and diagnostics. Five scripts are documented here:

• plot_Energy.sh — Energy vs optimization step (with optional running average).

• plot_NormCorr.sh — Norm correction and effective step size when deceleration warnings occur.

• plot_devmax.sh — Several devmax traces per step (and ionic devmax when present).

• plot_lr.sh — Learning rate before line-search adjustment vs step.

• plot_ratiodyn.sh — Ratio dyn vs MD step (with optional running average).

plot_Energy.sh, plot_NormCorr.sh, plot_devmax.sh, and plot_ratiodyn.sh can concatenate multiple log files. plot_lr.sh uses only the first argument as the log path.

Dependencies

• gnuplot on PATH (some scripts comment that module load gnuplot may be needed on HPC systems).

• running_averages.sh (same bin): used by plot_Energy.sh and plot_ratiodyn.sh.

• howmuch.sh (same bin): used by plot_Energy.sh, plot_NormCorr.sh, and plot_ratiodyn.sh for means and errors on stdin tables.

Log lines used

If Fortran write formats change between versions, field positions may shift; the scripts assume fixed awk column indices.

Script	Pattern / lines	Columns used
plot_Energy.sh	New Energy =	4, 5 (value, error)
plot_NormCorr.sh	Norm correction; optionally next line Warning decelerated by	4, 5 or dec × normc
plot_devmax.sh	devmax par Normal, devmax SR step, devmax force, devmax par ions	See script (4th/5th fields)
plot_lr.sh	Number of mpi proc, nweight before, before adjust	6, 4, 4
plot_ratiodyn.sh	Ratio dyn =	4, 5 (or 4 only if NF<5)

Command-line summary

Script	Usage
plot_Energy.sh	plot_Energy.sh out1 [out2 ...] [bin]. Optional last token bin: if it is not an existing path and is an integer 1–500, it sets the running-average window (default 10). If the last token is a negative integer, no gnuplot is run (summary line only).
plot_NormCorr.sh	plot_NormCorr.sh log [log2 ...] (only existing files are used).
plot_devmax.sh	plot_devmax.sh log [log2 ...].
plot_lr.sh	One argument: plot_lr.sh log → interactive plot (gnuplot --persist). Two or more arguments: PNG terminal; if exactly two arguments, the PNG is moved to the second path (mv *.png $2). Example: plot_lr.sh run.log energy_lr.png.
plot_ratiodyn.sh	plot_ratiodyn.sh log [log2 ...] [bin]. Last token 1–1000 (non-file) sets running-average bin (default 100). Negative last token: statistics only, no plot.

Behaviour per script

plot_Energy.sh

• Concatenates all given logs, extracts every New Energy = line, builds step, energy, error, prints a one-line summary (step count, first/last energy, bin-averaged start/end via howmuch.sh, difference).

• Gnuplot: running average from running_averages.sh and raw points with error bars. Removes _XXplotDataXX* and _plot.gpl after exit.

plot_NormCorr.sh

• Plots |Δwf|/|wf| and, when deceleration lines follow norm lines, epsi (effective). Prints fraction of steps with zero norm correction (“rejected” moves) and deceleration statistics (howmuch.sh on Warning decelerated by). Does not remove _XXplotDataXX or _plot.gpl after gnuplot.

plot_devmax.sh

• Pastes devmax par Normal, devmax SR step, and devmax force by row index; adds devmax par ions if present. Gnuplot includes a line intended as threshold 4 (repl 4 — behaviour may depend on gnuplot version). Leaves _XXplotDataXX, optional _XXplotDataIonXX, and _plot.gpl in the working directory.

plot_lr.sh

• Writes before adjust column 4 to a temporary file named with MPI proc count and nweight parsed from the log. Removes the data file and gnu_command after plotting.

plot_ratiodyn.sh

• Plots Ratio dyn and its running average; sets y-axis upper limit from howmuch.sh on column 2. Prints global average ± error. Removes temporary data and _plot.gpl after exit.

Temporary and output files

Script	Removed?	Files
plot_Energy.sh	yes	_XXplotDataXX, _plot.gpl
plot_NormCorr.sh	no	_XXplotDataXX, _plot.gpl
plot_devmax.sh	partial	_XXplotDataXX, _XXplotDataIonXX (if ions), _plot.gpl
plot_lr.sh	yes (data)	PNG when $#≠1; intermediate column file and gnu_command removed
plot_ratiodyn.sh	yes	_XXplotDataXX, _plot.gpl

Typical use

After an optimization or MD run, redirect or copy stdout to a file, then from a directory where bin is on PATH (or call with full paths):

plot_Energy.sh opt.log 20
plot_NormCorr.sh opt.log
plot_devmax.sh opt.log
plot_lr.sh opt.log
plot_ratiodyn.sh md.log 150

Use plot_Energy.sh / plot_ratiodyn.sh with a trailing negative integer to print summaries without opening a plot window.

Caveats

• Last-argument bin parsing: For plot_Energy.sh and plot_ratiodyn.sh, the last argument is treated as bin only if that path does not exist and falls in the documented integer range. Avoid ambiguous names.

• plot_lr.sh with two arguments: the second argument is the destination path for the PNG, not an arbitrary dummy string.

• plot_devmax.sh repl 4 may not draw a horizontal line at y = 4 on all gnuplot versions; adjust the script if needed.

• Concurrent runs in the same directory can clobber shared names (_XXplotDataXX, _plot.gpl).

Related programs

• running_averages.sh: Bin-averages a three-column x y dy file and prints sliding-window means and errors; plot_Energy.sh and plot_ratiodyn.sh pipe its output into gnuplot.

• howmuch.sh: Computes one line of summary statistics from stdin (modes 2, 3, 4); plot_Energy.sh, plot_NormCorr.sh, and plot_ratiodyn.sh read $10/$12 for bin averages and printed summaries.

• gnuplot: Plotting program invoked by every plot_* script (interactive window, persist, or PNG for plot_lr.sh); must be on PATH.

• turborvb.x: VMC/DMC driver; wave-function optimization also writes similar diagnostic lines to stdout, which can be saved and passed to plot_Energy.sh / plot_devmax.sh / etc.

• readforward.x: Optimization / forward driver whose stdout typically includes New Energy, devmax, Norm correction, and before adjust lines that the plot_* scripts grep.

• readalles.x: Reads fort.12 and writes story.d / gnuplot scripts for parameter evolution—an alternative to parsing text logs; see readalles.rst.