Update DFPT (pw) codes by mohanchen · Pull Request #7894 · deepmodeling/abacus-develop

style(dfpt): reformat module_dfpt C++ sources with clang-format

abacus_fixer

committed

fa95038

feat(dfpt): add TITLE and timer instrumentation to module_dfpt

abacus_fixer

committed

db5120e

refactor(dfpt): extract helpers in DFPT_Rho to cut cyclomatic complexity

abacus_fixer

committed

b46904c

refactor(dfpt): modernize DFPT_Rho mixer_ and init signature

abacus_fixer

committed

16e2e90

refactor(dfpt): split DFPT_Q0::pos_matrix and name empirical thresholds

abacus_fixer

committed

edfcfb0

refactor(dfpt): split DFPT_Phon Ewald and electronic terms into own files

abacus_fixer

committed

f3b51c2

refactor(dfpt): split DFPT_Pert KB-projector and nonlocal terms into own files

abacus_fixer

committed

0fce619

remove some notes

abacus_fixer

committed

1499e62

refactor(dfpt): extract DFPT_PW::Impl header + InitContext + smart ptrs + private members

abacus_fixer

committed

fff9b5d

refactor(dfpt): split DFPT_PW init/build_occ_kq and run dispatchers into dedicated TUs

abacus_fixer

committed

26b5489

refactor(dfpt): extract DFPT_PW::solve_displacement + assemble_v_sc helpers

abacus_fixer

committed

c1dba32

refactor(dfpt): extract DFPT_PW q=0 solves (pos + efield SCF) into dfpt_pw_q0.cpp

abacus_fixer

committed

8395b3c

test(dfpt): remove #define private public hacks; expose stateless building blocks instead

abacus_fixer

committed

8f7cd2b

fix(source_cell): harden input validation and memory safety in k/q-list paths

abacus_fixer

committed

7d2a990

test(source_cell): cover q-list input paths and MP reduce_ibz; drop dead FINAL_SCF gate

abacus_fixer

committed

53c57bb

refactor(source_cell): extract shared restrict_kpt; drop unreachable nspin=4 case

abacus_fixer

committed

de87c36

refactor(source_cell): split K_Vectors::read_kpoints; trim qlist.h includes

abacus_fixer

committed

be4a82b

refactor(source_cell): fold KVectorUtils shim back into K_Vectors members

abacus_fixer

committed

c2a101b

refactor(source_cell): thread ofs_running explicitly through K_Vectors

abacus_fixer

committed

d6d129d

refactor(source_cell): pass running-log stream to ReciprocalGrid::set_both_kvec

abacus_fixer

committed

b87874d

refactor: remove PARAM references from klist_test and reduce PARAM calls in esolver_factory

abacus_fixer

committed

77ca0c1

refactor(kedf_xwm): pass nspin as parameter instead of accessing PARAM

abacus_fixer

committed

fb3f050

refactor(kedf_vw): cache nspin as local const to reduce PARAM access

abacus_fixer

committed

8654fa1

build(dfpt): add new split dfpt object files to Makefile.Objects

abacus_fixer

committed

a2b96ee

Merge branch 'develop' into 2026-09-02-line2-DFPT

mohanchen

authored

5b01339

fix(esolver_factory): initialize gamma_only from PARAM.globalv.gamma_only_local

abacus_fixer

committed

fac954b

Merge branch '2026-09-02-line2-DFPT' of github.com:mohanchen/abacus-mc into 2026-09-02-line2-DFPT

abacus_fixer

committed

d91fada

update dn_out

abacus_fixer

committed

b8c9454

add set_dpsi

abacus_fixer

committed

e7bec2c

Merge branch 'develop' into 2026-09-02-line2-DFPT

mohanchen

authored

705ea1c

Merge remote-tracking branch 'upstream/develop' into 2026-09-02-line2-DFPT

abacus_fixer

committed

7193ac2

Merge branch '2026-09-02-line2-DFPT' of github.com:mohanchen/abacus-mc into 2026-09-02-line2-DFPT

abacus_fixer

committed

0c6e8da

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Update DFPT (pw) codes - #7894

Update DFPT (pw) codes #7894
mohanchen wants to merge 32 commits into
deepmodeling:developfrom
mohanchen:2026-09-02-line2-DFPT

Commits on Sep 2, 2026

style(dfpt): reformat module_dfpt C++ sources with clang-format

feat(dfpt): add TITLE and timer instrumentation to module_dfpt

refactor(dfpt): extract helpers in DFPT_Rho to cut cyclomatic complexity

refactor(dfpt): modernize DFPT_Rho mixer_ and init signature

refactor(dfpt): split DFPT_Q0::pos_matrix and name empirical thresholds

refactor(dfpt): split DFPT_Phon Ewald and electronic terms into own files

refactor(dfpt): split DFPT_Pert KB-projector and nonlocal terms into own files

remove some notes

refactor(dfpt): extract DFPT_PW::Impl header + InitContext + smart ptrs + private members

refactor(dfpt): split DFPT_PW init/build_occ_kq and run dispatchers into dedicated TUs

refactor(dfpt): extract DFPT_PW::solve_displacement + assemble_v_sc helpers

refactor(dfpt): extract DFPT_PW q=0 solves (pos + efield SCF) into dfpt_pw_q0.cpp

test(dfpt): remove #define private public hacks; expose stateless building blocks instead

fix(source_cell): harden input validation and memory safety in k/q-list paths

test(source_cell): cover q-list input paths and MP reduce_ibz; drop dead FINAL_SCF gate

refactor(source_cell): extract shared restrict_kpt; drop unreachable nspin=4 case

refactor(source_cell): split K_Vectors::read_kpoints; trim qlist.h includes

refactor(source_cell): fold KVectorUtils shim back into K_Vectors members

refactor(source_cell): thread ofs_running explicitly through K_Vectors

refactor(source_cell): pass running-log stream to ReciprocalGrid::set_both_kvec

refactor: remove PARAM references from klist_test and reduce PARAM calls in esolver_factory

refactor(kedf_xwm): pass nspin as parameter instead of accessing PARAM

refactor(kedf_vw): cache nspin as local const to reduce PARAM access

build(dfpt): add new split dfpt object files to Makefile.Objects

Merge branch 'develop' into 2026-09-02-line2-DFPT

fix(esolver_factory): initialize gamma_only from PARAM.globalv.gamma_only_local

Merge branch '2026-09-02-line2-DFPT' of github.com:mohanchen/abacus-mc into 2026-09-02-line2-DFPT

update dn_out

add set_dpsi

Merge branch 'develop' into 2026-09-02-line2-DFPT

Merge remote-tracking branch 'upstream/develop' into 2026-09-02-line2-DFPT

Merge branch '2026-09-02-line2-DFPT' of github.com:mohanchen/abacus-mc into 2026-09-02-line2-DFPT