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Refactor: simplify Mixing DM#7462

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mohanchen merged 5 commits into
deepmodeling:developfrom
linpeize:mixing_DM_simplify
Jun 17, 2026
Merged

Refactor: simplify Mixing DM#7462
mohanchen merged 5 commits into
deepmodeling:developfrom
linpeize:mixing_DM_simplify

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@linpeize

@linpeize linpeize commented Jun 9, 2026

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  1. Refactor: simplify Mixing DM
  2. Fix mixing_beta when exx_separate_loop==true

@linpeize linpeize force-pushed the mixing_DM_simplify branch from 9d35725 to 649c35d Compare June 9, 2026 19:33

@mohanchen mohanchen left a comment

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LGTM

@mohanchen mohanchen added Refactor Refactor ABACUS codes EXX and lr-TDDFT Related to EXX or lr-TDDFT labels Jun 17, 2026
@mohanchen mohanchen merged commit 29fc792 into deepmodeling:develop Jun 17, 2026
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maki49 added a commit to maki49/abacus-develop that referenced this pull request Jun 22, 2026
maki49 added a commit to maki49/abacus-develop that referenced this pull request Jul 6, 2026
PeizeLin pushed a commit that referenced this pull request Jul 6, 2026
* initial version of writing H and dH terms (except exx)

* correct 1-electron terms: T, Vl, Vnl

* fix pot register

* Gint_drho

* add EXX H&dH, dH (H-F term) of Veff Hartree, and refactor

* add dm_container_to_Ds and exx nscf-from-dm workflow; minor refactor OperatorEXX

* fix parallel segfaults and kinetic sign

* XC H-F term (FD)

* enable value-adding HContainers, total dH and atom-specified output; enable nspin=2

* dH test cases

* exclude cal_exx_dHs with __EXX_DEV flag, waiting for LibRI PR merged

* small fixes

* change scf_in_dmr ref due to not renormalizing charge at init_chg==dm

* fix conflict #7462 #7475 #7478

* Revert reference change by adding option dm_no_renormalize to init_chg

This reverts commit ed14d9f.

* fix pyabacus CI
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EXX and lr-TDDFT Related to EXX or lr-TDDFT Refactor Refactor ABACUS codes

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3 participants