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Doc: Enhance the doc of scf_thr and scf_ene_thr#7280

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mohanchen merged 6 commits into
deepmodeling:developfrom
sunliang98:scf_ene_thr_doc
Apr 28, 2026
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Doc: Enhance the doc of scf_thr and scf_ene_thr#7280
mohanchen merged 6 commits into
deepmodeling:developfrom
sunliang98:scf_ene_thr_doc

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Fix #6454

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Pull request overview

Updates the documentation for SCF convergence thresholds (scf_thr, scf_ene_thr) to clarify how SCF convergence is determined and to reduce confusion with the screen-reported EDIFF (referenced by Issue #6454).

Changes:

  • Expanded scf_thr description to clarify interaction with scf_ene_thr for SCF convergence.
  • Expanded scf_ene_thr description to clarify what energy difference is compared and how it differs from screen output EDIFF.
  • Kept parameter docs consistent across C++ input help text, docs/parameters.yaml, and the rendered input manual.

Reviewed changes

Copilot reviewed 3 out of 3 changed files in this pull request and generated 4 comments.

File Description
source/source_io/module_parameter/read_input_item_elec_stru.cpp Updates in-program parameter descriptions for scf_thr/scf_ene_thr.
docs/parameters.yaml Updates canonical parameter documentation entries for scf_thr/scf_ene_thr.
docs/advanced/input_files/input-main.md Updates the user-facing INPUT manual text for scf_thr/scf_ene_thr.

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Comment thread source/source_io/module_parameter/read_input_item_elec_stru.cpp Outdated
Comment thread docs/parameters.yaml Outdated
Comment thread docs/advanced/input_files/input-main.md Outdated
Comment thread docs/advanced/input_files/input-main.md
sunliang98 and others added 4 commits April 24, 2026 19:53
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
@mohanchen mohanchen added Refactor Refactor ABACUS codes Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS labels Apr 28, 2026
@mohanchen mohanchen merged commit df82b74 into deepmodeling:develop Apr 28, 2026
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@sunliang98 sunliang98 deleted the scf_ene_thr_doc branch April 28, 2026 04:00
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SCF iterations do not stop after achieving thresholds

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