DFT+U refactor, step 6 - #7879

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mohanchen wants to merge 41 commits into

deepmodeling:developfrom

mohanchen:2026-08-29

Commits on Aug 29, 2026

Slim down Plus_U_Base interface in dftu_base.h
abacus_fixer
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92c371b
Fix: include parallel_comm.h for BP_WORLD in hsolver tests
abacus_fixer
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192abb3
Refactor DFT+U base: unify DFTU_BASE namespace and slim Plus_U_Base
abacus_fixer
committed
9eca4a9

Commits on Aug 30, 2026

refactor(dftu): add YukawaScreening class skeleton (no behavior change)
abacus_fixer
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90c5550
refactor(dftu): hold YukawaScreening in Plus_U_Base
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e505d06
refactor(dftu): switch call sites to YukawaScreening, drop dftu_yukawa.*
abacus_fixer
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8310580
refactor(dftu): drop legacy Yukawa members from Plus_U_Base
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942ff6f
refactor(dftu): add OccupationMatrix skeleton (unused for now)
abacus_fixer
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db7ce6e
refactor(dftu): Plus_U_Base holds an OccupationMatrix instance
abacus_fixer
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9796e38
Refactor: route DFT+U occupation-matrix writes through OccupationMatrix
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43c8af0
Refactor: remove legacy DFT+U occupation-matrix members
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d74c70b
docs: record nested-vector member extraction pattern in AGENTS.md
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6484eef
refactor: move OccupationMatrix from module_pwdft to source_estate
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eedb894
refactor: drop Plus_U_Base pure-forwarding occupation accessors
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e1949aa
fix: guard YukawaScreening::cal_slater_Fk body with __LCAO
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a91ab8c
refactor(dftu): slim dftu_lcao.h and turn pot_uterm_HR into free functions
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c90489c
refactor(dftu): sink occupation mixing to source_estate and drop forwarding methods
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8f2d19a
refactor(dftu): turn Plus_U_Base PW occ path into DFTU_BASE free functions
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816f302
refactor(dftu): collapse cal_occ_mat_k/gamma signatures onto Plus_U&
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8045f36
refactor(dftu): split DFT+U force/stress into r-space NAO files and rename for clarity

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and
TRAE
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4fd1529
increase the thr of stress from 11 to 12 in example 15_KP_HSE_SOC_symm
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666147b
refactor(dftu): rename all dftu_lcao* files to dftu_nao* for NAO basis clarity

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and
TRAE
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e8c2852

Commits on Sep 1, 2026

fix: prevent out-of-bounds write in write_save_to_flat for nspin=1
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d8b9a4a
Merge remote-tracking branch 'upstream/develop' into 2026-08-29
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ca281d6
fix: adapt onsite_proj_force_stress.cpp to renamed Plus_U_Base interface
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8d7e74f
fix(Makefile): update stale DFTU object names after module_dftu rename
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5f3af73
fix: eliminate variadic macro warnings in REQUIRES_OK
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75f7a46
fix: remove trailing semicolons in xc_kernel.h macros and destructor
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dd075f5
fix: suppress -Wundefined-var-template warning for OperatorEXXPW::fock_div
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da70e41
fix: add override to ElecStatePW::psiToRho and cal_tau
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7048113
fix(Makefile): drop stale dftu_yukawa.o from OBJS_DFTU
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715e42d
fix(cal_plpr): resolve -Wreturn-type warnings under NDEBUG
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bd44cf8
fix(ions_move_lbfgs): replace VLA with std::vector to fix -Wvla-cxx-extension
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06a1585
fix: resolve -Wdtor-name warning in EKinetic destructor definition
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b473ee2
Fix -Wdtor-name warning in OnsiteProjector destructor
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committed
b2873ad
fix: replace C99 _Complex with std::complex<double> in cblacs.h
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88eb1b0
fix(dftu): replace VLAs with std::vector in dftu_nao_fs_r
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2992ed3
fix: wrap member function definitions in namespace hamilt for -Wdtor-name
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e29103d
fix: add missing variadic macro argument in Tensor::sync
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5a0b85c
build(make): link occ_matrix.o to fix undefined reference to OccupationMatrix::get_flat
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2bab74c
fix(Makefile): resolve multiple definitions and missing YukawaScreening link
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b191c7a