readalles.x

Description

readalles is a TurboRVB utility that reads wave function optimization output (fort.11 and fort.12 written by the main program during VMC optimization), bins the parameter history by generation, and writes averages and error bars to Average_parameters.dat and bin-by-bin values to story.d. It can optionally append the averaged parameters to fort.10 and generate gnuplot scripts to plot the parameter story.

  • Input: fort.10 (wave function structure), parminimized.d (optimization flags: iesinv, iesm, iesd, iesfree, iessw, iesup, ieskin, iesking, etc.), fort.11 (binary header: ngenr, nnozero_read, nnozeroj_read, yesmin, …), fort.12 (binary: one record per generation, weight and parameter vector), and standard input (interactive: lbin, ibinit, wfort10, drawpar; query; optionally ngen; maxp).

  • Output: Average_parameters.dat (number of bins, independent bins, then for each parameter: index, average, error bar). story.d (bin index and parameter values per bin for plotting). If wfort10=1, fort.10 is opened in append mode and # new parameters plus the averaged parameter vector are written. If drawpar ≥ 1, commands.story (gnuplot script) is written; if drawpar=1, gnuplot is run to plot story.d.

  • The program uses read_fort10_fast to get the wave function layout and computes ntot (words per fort.12 record) from parminimized.d and fort.11. It then reads fort.12, forms bins of length lbin, discards bins before ibinit, and accumulates weighted averages and variances. Output parameter set and order are determined by defyespar / sortpsip with an upper limit maxp per parameter block.

  • Typical use: After a TurboRVB optimization run, obtain binned-averaged parameters and error bars, optionally update fort.10 with the average, and plot parameter evolution from story.d.

The program is serial only (no MPI). Run with --help, -help, or help to show online help (help_online('readalles')). The source program name is er0read; the executable is readalles.x.

Input and output

Input

  • fort.10 (required): Wave function file (TurboRVB format). Read with read_fort10_fast to get parameter dimensions and nion. Must match the structure used during the optimization that produced fort.11/fort.12.

  • parminimized.d (required): First line: iesinv, iesm, iesd, iesfree, iessw, iesup, ieskin, jj, isfix, ieser, ieser, iesking. Read with end=133 so a short file does not abort. These values are restored after read_fort10_fast so that ntot matches the optimization run.

  • fort.11 (required): Unformatted. First record: ngenr, nbra, npow, etry, nrest, nw, tbra, np, npbra, nnozero_read, nnozeroj_read, yesmin. The program sets np = np+1 and aligns nnozero / nnozeroj with these values.

  • fort.12 (required): Unformatted. One record per generation: wbuf, tmp, ek(1:ntot) (weight and parameter vector). If query=0, the program counts records to get ngen; if query=1, ngen is read from stdin.

  • Standard input (interactive, in order):

    1. "bin length, ibinit, write fort.10 (0/1), draw (0/1) ?" → lbin (generations per bin), ibinit (first bin index included in the average, 0-based), wfort10 (1 = append averaged parameters to fort.10), drawpar (1 = write and run gnuplot script, 2 = write only).

    2. "number of generations from standard input? (1 yes, 0 no)" → query. If query=1, then "ngen" → ngen.

    3. "max number of ind par for each part of the wf" → maxp. Maximum number of independent parameters to output per block (Jastrow 2-body, 3-body, orbital, Det, etc.); defyespar uses this to limit and order output.

  • Command line: First argument --help, -help, or help prints online help and exits.

Output

  • Average_parameters.dat: Number of generations read, number of bins, independent bins (nmis) and bin length (lbin). Then for each parameter: index, average, error bar (standard deviation / √(nmis−1)), in an order that depends on ieskint (e.g. atomic positions, cell derivatives, then wave function parameters). Final line: "with no error bars".

  • story.d: For each bin with ibin ≥ ibinit, one line: bin index and psip(1:nwrite) (bin-averaged parameters in sortpsip order). Suitable for plotting bin index vs parameter value (e.g. with gnuplot).

  • fort.10 (append, only if wfort10=1): Opens fort.10 with position='append' and writes a line # new parameters followed by the full averaged parameter vector (ebin). Existing content is unchanged.

  • commands.story (only if drawpar ≥ 1): Gnuplot commands to plot each column of story.d. If drawpar=1, the program runs gnuplot commands.story (requires gnuplot installed).

  • Standard output: "# words read from unit 11", "maxp=", "record read =", "number of measures done =", "Rejected measures =", "Rejection ratio =", etc. Records with wbuf=0 are counted as rejected.

Notes

Consistency of fort.10, fort.11, fort.12, parminimized.d

  • fort.10 must be the same wave function structure as used in the optimization run that produced fort.11 and fort.12. fort.11’s nnozero_read, nnozeroj_read and parminimized.d’s ies* determine ntot (length of one fort.12 record). If they do not match the actual fort.12 layout, reads will be wrong or the program may crash.

  • Run readalles in the same directory as the optimization, or ensure fort.10, parminimized.d, fort.11, and fort.12 all come from the same run.

lbin and ibinit

  • lbin: Number of generations per bin. nbin = ngen / lbin. Larger lbin gives fewer, longer bins and typically smaller error bars but less resolution in story.d.

  • ibinit: Bins with index < ibinit are discarded (e.g. to drop equilibration). Only bins with ibin ≥ ibinit contribute to ebin/ebin2 and to the final averages. Larger ibinit reduces nmis and increases error bars.

maxp

  • maxp limits how many “independent” parameters are output per block. Inside defyespar, parameters with identical values are collapsed; only distinct values count. If the number of distinct parameters in a block exceeds maxp, only the first maxp (in the chosen order) are kept for output and plotting. This keeps Average_parameters.dat and story.d manageable for large wave functions.

wfort10 and fort.10 append

  • When wfort10=1, the program appends to fort.10; it does not overwrite the file. The line # new parameters and the following numeric lines are added at the end. Whether the main TurboRVB code reads this block depends on the version and workflow; check the main program documentation if you rely on it.

drawpar and gnuplot

  • drawpar=1: Writes commands.story and runs gnuplot commands.story. Gnuplot must be installed and on the PATH.

  • drawpar=2: Writes commands.story only; you can run gnuplot commands.story manually later.

Troubleshooting

Fatal errors (program stops)

The program not print "ERROR" or "Warning". Typical failures:

  • Cannot open fort.10, parminimized.d, fort.11, or fort.12 — File missing or wrong path. Run in the optimization directory or provide the files from the same run.

  • read_fort10_fast fails — fort.10 has wrong or invalid format. Use a valid TurboRVB fort.10 from the same run.

  • Wrong or inconsistent read from fort.12 — ntot does not match the record length in fort.12 (e.g. parminimized.d or fort.11 from a different run, or fort.12 from a different optimization). Use fort.10, parminimized.d, fort.11, and fort.12 from the same optimization.

Other notes

  • "partial file read, ngen =" — When query=0, the program counts records in fort.12; if that count (ngen) differs from fort.11’s ngenr, this message is printed. It is informational; fix by ensuring fort.12 is complete or by using query=1 and the correct ngen.

  • gnuplot does not run — When drawpar=1, the program calls gnuplot commands.story. If gnuplot is not installed or not on PATH, the call may fail. Install gnuplot or use drawpar=2 and run gnuplot manually.

  • Rejected measures — Generations with wbuf=0 are not used in the bin average; they are counted and reported as "Rejected measures" and "Rejection ratio" on stdout.