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Add optional namelist / parameter dump for debugging and reproducibility#109

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aoymt wants to merge 2 commits into
sissaschool:develfrom
aoymt:dump_params
Open

Add optional namelist / parameter dump for debugging and reproducibility#109
aoymt wants to merge 2 commits into
sissaschool:develfrom
aoymt:dump_params

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@aoymt

@aoymt aoymt commented Mar 30, 2026

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Summary

This pull request adds routines that print effective namelist and related control variables to standard output (typically unit 6), gated so only rank 0 writes in parallel runs. The intent is to make it easier to verify which parameters a given binary actually used and to improve reproducibility when sharing logs.

What changed

Core implementation

  • src/m_common/allio.f90: Introduces a family of dump_parameters_* subroutines (e.g. simulation, pseudo, readio, VMC, DMC/LRDMC, optimization, unused, link, fitpar, dynamic, k-points, molecular, and related groups) that echo the corresponding variables with clear section headers.

Read data

  • src/b_complex/read_datas.f90: Adds a section-aware dump_parameters entry point (and related wiring) so dumps can be tied to named input sections where appropriate. This file also contains a substantial refactor alongside the new dump calls.

Call sites

  • Invokes the new dump logic from key programs after input is parsed or setup completes.

Behavior notes

Output is intended for human-readable logs; expect verbose stdout when these paths run. If this becomes noisy for production, consider guarding dumps behind a namelist flag or compile-time option in a follow-up.

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