Refactor density matrix module. - #8000

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mohanchen wants to merge 137 commits into

deepmodeling:developfrom

mohanchen:2026-09-20

Commits on Sep 16, 2026

module_charge: normalize indentation and brace single-statement control flow
abacus_fixer
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83eb5d0
module_charge: aggregate Charge_Mixing params into MixingConfig
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aa9e515
module_charge: deduplicate twobeta_mix lambdas and replace raw new with std::vector
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589e65f
module_charge: move residual/inner-product globals into MixingConfig
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8246456
module_charge: own Charge's _space_* storage with std::vector (Step 5a)
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ecf5084
module_charge: route chgmixing_ks through its inp parameter
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25bd441
module_charge: split Charge::init_rho into per-stage private methods
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1e9411c
module_charge: extract Charge density math into charge_math free functions
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c4a8ed2
module_charge: register charge_math.o in the hand-written Makefile build
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e074dd0
Merge branch 'develop' into 20260916
mohanchen
authored
aab8b0e
module_charge: extract Charge::atomic_rho into charge_atomic free function
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7b346dc
module_charge: forbid Charge copies and guard tau.cube write
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0c7109d
module_base: tolerate null grid buffer when a rank owns no grid points
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871f8f2
module_charge: extract Charge::set_rho_core into charge_math free function
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1d3beac
module_charge: vectorize Charge_Extra history arrays and forbid copies
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49b0a65

Commits on Sep 17, 2026

Rename charge_math to chg_tools and unify namespace module_charge
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e0480f3
module_charge: refactor Symmetry_rho class to free functions
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5154f98
module_charge: extract MixingConfig header and drop unused inner_product_recip_simple
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dfbf99d
module_gint: move gint_prec_ctrl from module_charge
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619029d
module_charge: extract mixing inner products into chg_drho free functions
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2ac0017
module_charge: hide cal_drho/cal_dkin in an anonymous namespace
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61c2529
module_gint: fix include path in test_gint_prec_ctrl after relocation
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dfe1dac
module_charge: extract Kerker screen kernels into chg_precond free functions
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6d127d5
module_charge: fix Makefile.Objects after mix_precond -> chg_precond rename
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e4e6fc9
module_charge: drop Charge_Mixing::get_drho/get_dkin wrappers
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9a96847
module_charge: rename chgmixing.h/cpp to chg_routine.h/cpp
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c89aba3
module_charge: rename mixing_config.h to chg_mix_cfg.h
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ae65748
module_charge: convert Charge MPI helpers into chg_parallel free functions
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c531ea4
Rename charge_atomic files to chg_atomic
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b976259
module_charge: extract USPP double-grid split/merge into chg_uspp free functions
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2f49955
module_charge: rewrite MixDivCombTest for the new split_dgrid/merge_dgrid
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4650306
module_charge: drop legacy divide_data/combine_data/clean_data members
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2670f86

Commits on Sep 18, 2026

module_charge: rename charge_extra files to chg_extra and move class into namespace
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e4f111f
module_charge: extract DMR mixing into chg_dmr free functions
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570dd49
module_charge: remove Charge_Mixing DMR wrappers, call chg_dmr directly
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86b4f54
module_charge: decouple chg_dmr kernel from HContainer, mix raw buffers
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6d174ff
module_charge: refactor charge_mixing_rho free functions and cleanup
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d9685d4
module_charge: split member functions into charge_mixing.cpp, free functions into chg_rho_detail.h
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36da8fd
module_charge: rename charge_{init,mixing_rho} to chg_{init,tau}, widen cube_io ofs_running to ostream
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426c572
module_charge: rename charge_mixing.{h,cpp} to chg_mix.{h,cpp}, test to test_chg_mix.cpp
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1663581
module_charge: remove duplicate doc block comments (Phase 1a)
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3540a2b
module_charge: replace auto with explicit std::function types (Phase 1b)
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da75e2e
module_charge: wrap lines over 120 chars (Phase 1c)
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9038abd
module_charge: remove default parameter from Charge::init_rho (Phase 1d)
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a770ca7
module_charge: replace raw new/delete with std::vector and unique_ptr (Phase 2a-2d)
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0dc34cf
module_charge: replace raw new/delete in Charge with vector-backed storage (Phase 2e)
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962b0b3
module_charge: replace std::make_unique with C++11-compatible unique_ptr(new T) (fix)
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03e3e5e
module_charge: fix duplicate doc block in charge.cpp init_final_scf
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fd38f2c
module_charge: aggregate chgmixing_ks parameters into ScfMixingCtx struct (Phase 3a)
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73eee04
module_charge: aggregate read_rho_file/read_kin_file parameters into ReadCfg (Phase 3b)
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b8cb59d
module_charge: aggregate non_linear_core_correction parameters into NlcCtx (Phase 3c)
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b96b143
module_charge: split chg_mix.cpp into init and rho mixing files (Phase 4a)
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48866d9
module_charge: split chg_drho.cpp and decompose inner product functions (Phase 4b)
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23f12da
refactor(module_charge): split atomic_rho and remove ZEROS in charge mixing
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872f6d1
Refactor: remove redundant Charge& overload of cal_rhog_symm_soc
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2411e80
module_charge: fix stale TITLE/timer labels and drop unused xc_functional.h includes
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0b8dfbe
module_charge: remove redundant #ifdef __MPI guards around parallel wrappers
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7a00138
module_charge: decouple chg_routine from spin_constrain singleton
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a669eea
module_charge: remove PARAM dependencies via explicit configuration structs
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c9ba84b
Merge branch 'develop' into 20260916
mohanchen
authored
2d3592a
module_charge: restore #ifdef __MPI guards around parallel wrapper calls
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4dcbd1c
Remove dead PAW compensation charge members
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65252c4
Refactor: remove unused Charge::prenspin member
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6a67c09
Refactor: move Charge::cal_rho2ne/check_rho to module_charge free functions
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f489a13
Refactor: remove redundant Charge::omega_ pointer
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34b441e
Remove dead Charge::init_final_scf and allocate_rho_final_scf
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07ebcc1
Refactor: pass rhopw explicitly to chg_init/chg_routine/chg_extra/chg_symm
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1e492e5
Comments: add TODOs for LCAO+USPP double-grid follow-ups
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58c7fe4

Commits on Sep 19, 2026

Refactor: replace sticky Charge::cal_elf flag with explicit symm_kin argument
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a1fc87f
Refactor: resolve mixing_tau at config assembly, drop XC dependency from chg_mix
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87b818f
Fix: restore complete types in chg_drho_inner.cpp after include removal
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ee70805
Refactor: derive tau symmetrization/reduction from kin_r buffer existence
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dbf9d50
Refactor: remove module_xc dependency from module_charge (meta_gga state)
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ecf8418
Fix: allow null rho buffers on ranks with empty real-space grid partition
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25f51c5
Refactor: move rhog_io into module_charge as chg_rhog_io
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1528e79
Refactor: create module_charge/test with the rhog io unit test
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15f7026
Refactor: move charge and charge-extra unit tests into module_charge/test
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3b66374
Refactor: move mix, parallel and tools unit tests into module_charge/test
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eeb2740
Refactor: rename module_charge test dir to unittests and wire CI for it
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ff766ac
Fix: pass ucell.omega to Charge::sum_rho/renormalize_rho to fix NPT stress
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ce50549
Fix: add omega arg to remaining dm2rho call sites
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140be65
Fix: restore HamiltHSMatrix hs declaration in cal_mw_from_lambda
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46a9665
Merge branch 'develop' into 20260916
mohanchen
authored
cc3a0af

Commits on Sep 20, 2026

Refactor: merge Charge_Mixing::set_rhopw into set_mixing
abacus_fixer
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f07937e
Merge branch 'develop' into 20260916
Critsium-xy
authored
0088c1d
Disable ref_cell_factor != 1.0 and skip 095_PW_NPT test
abacus_fixer
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e31f550
module_dm: remove duplicate doc block comments (Phase 1a)
abacus_fixer
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5161a8b
module_dm: replace auto with explicit types (Phase 1b)
abacus_fixer
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25c4f0f
module_dm: unindent preprocessor directives (Phase 1c)
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e3c4e4f
module_dm: wrap lines over 120 chars (Phase 1d)
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5835ce1
module_dm: convert tab indentation to spaces (Phase 1e)
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2603230
module_dm: remove default parameters (Phase 1f)
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44947ff
module_dm: replace raw new/delete with unique_ptr in density_matrix_io (Phase 2a)
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d28e12b
module_dm: replace raw new[]/delete[] with std::vector in cal_edm_tddft (Phase 2b)
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b403156
module_dm: replace raw new[]/delete[] with std::vector for dmr_tmp_ (Phase 2c)
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7dee9cc
module_dm: eliminate PARAM global dependency in density_matrix.cpp (Phase 3a)
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dcad891
module_dm: eliminate PARAM dependency in init_dm (Phase 3b)
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d53bbae
module_dm: eliminate PARAM.globalv.nlocal in cal_edm_tddft (Phase 3c)
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0a0e101
module_dm: split density_matrix.cpp into density_matrix + dmr_cal (Phase 4a)
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9f83b16
module_dm: split cal_edm_tddft.cpp into cal_edm_tddft + cal_edm_tddft_lapack (Phase 4b)
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c48709f
module_dm: cleanup after Phase 4 split (dead code, typo, build fixes)
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c83121e
Fix: close_kerker_gg0 actually disables Kerker; drop dead mixing_gg0 members
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431f9a3
Fix: relax over-strict null-buffer asserts for empty grid partitions
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03b47a7
Fix: relax over-strict null-buffer assert in ParaRgridWorld::reduce_across_pools
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01000c6
Fix: allow nnr == 0 in DMR mixing for empty MPI partitions
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7ba427c
Fix: split reciprocal rho copy from real-space |m| rescale in mix_rho_recip
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4e3966e
Refactor: remove unused Charge_Mixing::conserve_setting
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22391b3
Refactor: drop dead Charge_Mixing::tpiba2 member
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4424915
Refactor: route Charge_Mixing getters through cfg_
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b01a330
Refactor: init_mixing constructs Mixing from cfg_ not legacy mirrors
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f2e4685
Refactor: mix_rho_recip/mix_rho_real read mixing_beta from cfg_
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ce98bd5
Refactor: set_mixing stops mirroring cfg_ into legacy members
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60a7586
Refactor: drop legacy Charge_Mixing mirror members; cfg_ is single source
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6c0c079
Refactor: drop NSDMI from MixingConfig to force explicit construction
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52593de
Refactor: aggregate-init MixingConfig in esolver_ks with pragma guard
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c14afdd
Refactor: aggregate-init MixingConfig in test_chg_mix with pragma guard
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ca5a30f
Merge branch '20260916' of github.com:mohanchen/abacus-mc into 20260916
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dd2d478
Fix: fail-fast guards in Charge_Mixing and update chg_mix tests
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dfaefdf
test(module_charge): add unit tests for chg_uspp and chg_dmr
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8cbc558
test(module_charge): add unit tests for chg_precond, chg_drho, chg_drho_inner, chg_mix_rho
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68e820f
test(module_charge): add unit tests for chg_symm, chg_symm_detail, chg_atomic, chg_atomic_inner
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f10bd03
test(module_charge): add chg_tau/chg_routine/chg_init tests; drop spurious XC_Functional stubs
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35bf4fe
test(module_charge): fix broken includes in unit tests
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5b9f83a
test(module_charge): fix link/build issues; temporarily disable routine/init targets
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a04584f
fix bug
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b2fca4e

Commits on Sep 21, 2026

format tool_quit
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6e8708e
remove a test due to WARNING_QUIT funcitno
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2530392
delete the support file charge-density.dat because unittests never need it
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ce9271d
Merge branch '20260916' into 2026-09-20
abacus_fixer
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b879341
Refactor: merge Charge_Mixing::set_rhopw into set_mixing
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2a5b3af
Merge remote-tracking branch 'upstream/develop' into 2026-09-20
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7da9c1c
Refactor: split density_matrix.h into dm_shift.h and dm_tools.h
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b1741af
Refactor: extract read_DMK/write_DMK as DensityMatrix_Tools free functions
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f8f3ca6
Refactor: sink _dmr_ready flag into DensityMatrix_Tools::cal_DMR/cal_DMR_td
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fcec0a1
Refactor: remove DensityMatrix::read_DMK wrapper
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8a56e5d
Refactor: remove DensityMatrix::write_DMK wrapper
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5f985ea
Refactor: move DensityMatrix and module_dm from elecstate to module_dm namespace
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77c9cc2