Refactor DFT+U, step 4 by mohanchen · Pull Request #7861 · deepmodeling/abacus-develop

refactor(dftu_base): reorganize Plus_U_Base members by access level

abacus_fixer

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21e9caf

refactor(dftu_base): encapsulate Plus_U_Base data members

abacus_fixer

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fd25200

重构 dftu_folding.cpp：抽取邻居判断与矩阵索引两个辅助函数

abacus_fixer

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25314b4

refactor(dftu_pw): merge CPU/GPU branches into template, drop unused iter param

abacus_fixer

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08661e4

refactor(dftu_folding): extract Plus_U folding helpers into free functions

abacus_fixer

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9e5caa4

refactor(dftu_pw): merge nspin==4 Pauli block 0 and 1-3 VU loops

abacus_fixer

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06a75bc

refactor(dftu_pw): extract compute_eff_pot_and_energy from cal_occ_pw

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a314a82

refactor(dftu_pw): extract reduce_occ_mat and sync_occ_to_uom from cal_occ_pw

abacus_fixer

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7b7dc7c

refactor(dftu_pw): add dftu_pw.h with pauli_to_spin_basis free function

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cf0e6b8

refactor(dftu_pw): add compute_vu_spinor and compute_vu_scalar free functions

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e6b9925

refactor(dftu_pw): add accumulate_occ_spinor and accumulate_occ_scalar free functions

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27342ab

refactor(dftu_pw): split into dftu_tools_pw.{h,cpp} and dftu_cal_occ_pw.cpp

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45189f6

test(dftu_pw): rewire 7 dftu_pw_test cases to call real free functions

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c27c60d

refactor(dftu_lcao): extract force/stress as free functions, unify DFTU_LCAO namespace

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144c795

refactor(dftu): prune redundant #include in module_dftu

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1d87c67

refactor(dftu): rename Plus_U members and extract pot_uterm_* to DFTU_LCAO

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5ac6ca7

refactor(dftu): split pot_uterm_* / cal_occ_mat declarations into dftu_hamilt.h / dftu_occup.h

abacus_fixer

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b138c8a

refactor(dftu): use DFTU_LCAO as TITLE/timer owner for pot_uterm_* free functions

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3a64bf8

refactor(dftu): rename VU/eff_pot variables to pot_onsite/pot_uterm across LCAO and PW bases

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3ac7790

fix(dftu): rename remaining vu_device / vu_begin_iat / vu_in members missed in previous commit

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3dd8883

fix(dftu): restore cal_eff_pot_mat_R_{double,complex_double} function names

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36b5ac0

refactor(dftu): rename 'locale' to 'occ_mat' in DFT+U tests and input docs

abacus_fixer

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a9678d8

refactor(dftu): remove redundant includes in module_pwdft dftu files

abacus_fixer

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342a8c6

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Refactor DFT+U, step 4 - #7861

Refactor DFT+U, step 4#7861
mohanchen wants to merge 23 commits into
deepmodeling:developfrom
mohanchen:2026-08-25-U3

Commits on Aug 26, 2026

refactor(dftu_base): reorganize Plus_U_Base members by access level

refactor(dftu_base): encapsulate Plus_U_Base data members

重构 dftu_folding.cpp：抽取邻居判断与矩阵索引两个辅助函数

refactor(dftu_pw): merge CPU/GPU branches into template, drop unused iter param

refactor(dftu_folding): extract Plus_U folding helpers into free functions

refactor(dftu_pw): merge nspin==4 Pauli block 0 and 1-3 VU loops

refactor(dftu_pw): extract compute_eff_pot_and_energy from cal_occ_pw

refactor(dftu_pw): extract reduce_occ_mat and sync_occ_to_uom from cal_occ_pw

refactor(dftu_pw): add dftu_pw.h with pauli_to_spin_basis free function

refactor(dftu_pw): add compute_vu_spinor and compute_vu_scalar free functions

refactor(dftu_pw): add accumulate_occ_spinor and accumulate_occ_scalar free functions

refactor(dftu_pw): split into dftu_tools_pw.{h,cpp} and dftu_cal_occ_pw.cpp

test(dftu_pw): rewire 7 dftu_pw_test cases to call real free functions

refactor(dftu_lcao): extract force/stress as free functions, unify DFTU_LCAO namespace

refactor(dftu): prune redundant #include in module_dftu

refactor(dftu): rename Plus_U members and extract pot_uterm_* to DFTU_LCAO

refactor(dftu): split pot_uterm_* / cal_occ_mat declarations into dftu_hamilt.h / dftu_occup.h

refactor(dftu): use DFTU_LCAO as TITLE/timer owner for pot_uterm_* free functions

refactor(dftu): rename VU/eff_pot variables to pot_onsite/pot_uterm across LCAO and PW bases

fix(dftu): rename remaining vu_device / vu_begin_iat / vu_in members missed in previous commit

fix(dftu): restore cal_eff_pot_mat_R_{double,complex_double} function names

refactor(dftu): rename 'locale' to 'occ_mat' in DFT+U tests and input docs

refactor(dftu): remove redundant includes in module_pwdft dftu files