Feature: make SCF converges only if drho and dene is smaller than threshold #5357
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dyzheng
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Oct 28, 2024
update corresponding comment Co-authored-by: dyzheng <[email protected]>
mohanchen
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Oct 29, 2024
Fisherd99
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Mar 31, 2025
…eshold (deepmodeling#5357) * SCF converges if both drho and dene is smaller than threshold * Update source/module_esolver/esolver_ks.cpp update corresponding comment Co-authored-by: dyzheng <[email protected]> --------- Co-authored-by: dyzheng <[email protected]>
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Fix #5011
The List of Change
drho < scf_thr || dene < scf_ene_thr. After this PR, SCF converges fordrho < scf_thr && dene < scf_ene_thr.