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Refactor: rename to delete new from names of operators in source_lcao #6920

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Merged
mohanchen merged 4 commits into from
Jan 29, 2026
Merged

Refactor: rename to delete new from names of operators in source_lcao #6920

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6f7e1ba
Refactor: rename to delete new from names of operators in source_lcao
dyzheng Jan 27, 2026
fd46e86
Merge branch 'develop' of github.com:deepmodeling/abacus-develop into…
dyzheng Jan 28, 2026
7fc1419
Fix: stress of nonlocal
dyzheng Jan 28, 2026
7f4e9b8
Fix: complining error
Jan 29, 2026
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18 changes: 9 additions & 9 deletions docs/advanced/output_files/running_scf.log.md
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Original file line number Diff line number Diff line change
Expand Up @@ -1249,9 +1249,9 @@ TIME STATISTICS
Grid_Driver Find_atom 0.03 792 0.00 0.01
LCAO_domain grid_prepare 0.00 1 0.00 0.00
Veff initialize_HR 0.00 1 0.00 0.00
OverlapNew initialize_SR 0.00 1 0.00 0.00
EkineticNew initialize_HR 0.00 1 0.00 0.00
NonlocalNew initialize_HR 0.00 1 0.00 0.00
Overlap initialize_SR 0.00 1 0.00 0.00
Ekinetic initialize_HR 0.00 1 0.00 0.00
Nonlocal initialize_HR 0.00 1 0.00 0.00
Charge set_rho_core 0.14 1 0.14 0.03
PW_Basis_Sup recip2real 3.44 122 0.03 0.69
PW_Basis_Sup gathers_scatterp 1.72 122 0.01 0.34
Expand Down Expand Up @@ -1279,12 +1279,12 @@ TIME STATISTICS
Gint_interface cal_gint_vlocal 114.33 17 6.73 22.83
Gint_Tools cal_psir_ylm 82.79 272000 0.00 16.53
Gint_k transfer_pvpR 3.98 17 0.23 0.79
OverlapNew calculate_SR 0.67 1 0.67 0.13
OverlapNew contributeHk 0.06 17 0.00 0.01
EkineticNew contributeHR 0.67 17 0.04 0.13
EkineticNew calculate_HR 0.67 1 0.67 0.13
NonlocalNew contributeHR 0.49 17 0.03 0.10
NonlocalNew calculate_HR 0.45 1 0.45 0.09
Overlap calculate_SR 0.67 1 0.67 0.13
Overlap contributeHk 0.06 17 0.00 0.01
Ekinetic contributeHR 0.67 17 0.04 0.13
Ekinetic calculate_HR 0.67 1 0.67 0.13
Nonlocal contributeHR 0.49 17 0.03 0.10
Nonlocal calculate_HR 0.45 1 0.45 0.09
OperatorLCAO contributeHk 0.09 17 0.01 0.02
HSolverLCAO hamiltSolvePsiK 90.50 17 5.32 18.07
ElecStateLCAO psiToRho 132.45 17 7.79 26.45
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18 changes: 9 additions & 9 deletions examples/03_spin_polarized/AFM/reference/running_scf.log.ref
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Original file line number Diff line number Diff line change
Expand Up @@ -4811,9 +4811,9 @@ Record_adj for_2d 0.00 1 0.00 0.
Grid_Driver Find_atom 0.00 112 0.00 0.01
LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00
Veff initialize_HR 0.00 1 0.00 0.00
OverlapNew initialize_SR 0.00 1 0.00 0.00
EkineticNew initialize_HR 0.00 1 0.00 0.00
NonlocalNew initialize_HR 0.00 1 0.00 0.00
Overlap initialize_SR 0.00 1 0.00 0.00
Ekinetic initialize_HR 0.00 1 0.00 0.00
Nonlocal initialize_HR 0.00 1 0.00 0.00
Charge set_rho_core 0.00 1 0.00 0.00
Charge atomic_rho 0.00 1 0.00 0.01
PW_Basis_Sup recip2real 0.03 219 0.00 0.07
Expand All @@ -4838,12 +4838,12 @@ Gint_interface cal_gint 27.76 69 0.40 70.
Gint_interface cal_gint_vlocal 15.79 46 0.34 40.29
Gint_Tools cal_psir_ylm 2.18 9936 0.00 5.56
Gint_k transfer_pvpR 0.75 46 0.02 1.92
OverlapNew calculate_SR 0.09 1 0.09 0.24
OverlapNew contributeHk 0.86 2898 0.00 2.21
EkineticNew contributeHR 0.09 46 0.00 0.24
EkineticNew calculate_HR 0.09 1 0.09 0.24
NonlocalNew contributeHR 0.08 46 0.00 0.20
NonlocalNew calculate_HR 0.07 1 0.07 0.18
Overlap calculate_SR 0.09 1 0.09 0.24
Overlap contributeHk 0.86 2898 0.00 2.21
Ekinetic contributeHR 0.09 46 0.00 0.24
Ekinetic calculate_HR 0.09 1 0.09 0.24
Nonlocal contributeHR 0.08 46 0.00 0.20
Nonlocal calculate_HR 0.07 1 0.07 0.18
OperatorLCAO contributeHk 0.98 2898 0.00 2.49
HSolverLCAO hamiltSolvePsiK 6.35 2898 0.00 16.19
DiagoElpa elpa_solve 5.46 2898 0.00 13.93
Expand Down
18 changes: 9 additions & 9 deletions examples/03_spin_polarized/AFM/reference/scf.output.ref
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Original file line number Diff line number Diff line change
Expand Up @@ -101,9 +101,9 @@ Record_adj for_2d 0.00 1 0.00 0.
Grid_Driver Find_atom 0.00 112 0.00 0.01
LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00
Veff initialize_HR 0.00 1 0.00 0.00
OverlapNew initialize_SR 0.00 1 0.00 0.00
EkineticNew initialize_HR 0.00 1 0.00 0.00
NonlocalNew initialize_HR 0.00 1 0.00 0.00
Overlap initialize_SR 0.00 1 0.00 0.00
Ekinetic initialize_HR 0.00 1 0.00 0.00
Nonlocal initialize_HR 0.00 1 0.00 0.00
Charge set_rho_core 0.00 1 0.00 0.00
Charge atomic_rho 0.00 1 0.00 0.01
PW_Basis_Sup recip2real 0.03 219 0.00 0.07
Expand All @@ -128,12 +128,12 @@ Gint_interface cal_gint 27.76 69 0.40 70.
Gint_interface cal_gint_vlocal 15.79 46 0.34 40.29
Gint_Tools cal_psir_ylm 2.18 9936 0.00 5.56
Gint_k transfer_pvpR 0.75 46 0.02 1.92
OverlapNew calculate_SR 0.09 1 0.09 0.24
OverlapNew contributeHk 0.86 2898 0.00 2.21
EkineticNew contributeHR 0.09 46 0.00 0.24
EkineticNew calculate_HR 0.09 1 0.09 0.24
NonlocalNew contributeHR 0.08 46 0.00 0.20
NonlocalNew calculate_HR 0.07 1 0.07 0.18
Overlap calculate_SR 0.09 1 0.09 0.24
Overlap contributeHk 0.86 2898 0.00 2.21
Ekinetic contributeHR 0.09 46 0.00 0.24
Ekinetic calculate_HR 0.09 1 0.09 0.24
Nonlocal contributeHR 0.08 46 0.00 0.20
Nonlocal calculate_HR 0.07 1 0.07 0.18
OperatorLCAO contributeHk 0.98 2898 0.00 2.49
HSolverLCAO hamiltSolvePsiK 6.35 2898 0.00 16.19
DiagoElpa elpa_solve 5.46 2898 0.00 13.93
Expand Down
18 changes: 9 additions & 9 deletions examples/03_spin_polarized/ATOM/reference/running_scf.log.ref
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Original file line number Diff line number Diff line change
Expand Up @@ -597,9 +597,9 @@ Grid_BigCell grid_expansion_index 0.01 2 0.01 0.
Record_adj for_2d 0.00 1 0.00 0.00
Grid_Driver Find_atom 0.00 7 0.00 0.00
LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00
OverlapNew initialize_SR 0.00 1 0.00 0.00
EkineticNew initialize_HR 0.00 1 0.00 0.00
NonlocalNew initialize_HR 0.00 1 0.00 0.00
Overlap initialize_SR 0.00 1 0.00 0.00
Ekinetic initialize_HR 0.00 1 0.00 0.00
Nonlocal initialize_HR 0.00 1 0.00 0.00
Veff initialize_HR 0.00 1 0.00 0.00
LOC Alltoall 0.00 1 0.00 0.00
Charge set_rho_core 0.01 1 0.01 0.03
Expand All @@ -621,12 +621,12 @@ H_Ewald_pw compute_ewald 0.05 1 0.05 0.
HSolverLCAO solve 0.46 7 0.07 2.81
HamiltLCAO updateHk 0.11 14 0.01 0.68
OperatorLCAO init 0.11 42 0.00 0.68
OverlapNew calculate_SR 0.00 1 0.00 0.00
OverlapNew contributeHk 0.00 1 0.00 0.00
EkineticNew contributeHR 0.00 14 0.00 0.00
EkineticNew calculate_HR 0.00 1 0.00 0.00
NonlocalNew contributeHR 0.00 14 0.00 0.00
NonlocalNew calculate_HR 0.00 1 0.00 0.00
Overlap calculate_SR 0.00 1 0.00 0.00
Overlap contributeHk 0.00 1 0.00 0.00
Ekinetic contributeHR 0.00 14 0.00 0.00
Ekinetic calculate_HR 0.00 1 0.00 0.00
Nonlocal contributeHR 0.00 14 0.00 0.00
Nonlocal calculate_HR 0.00 1 0.00 0.00
Veff contributeHR 0.06 7 0.01 0.39
Gint_interface cal_gint 0.27 23 0.01 1.62
Gint_interface cal_gint_vlocal 0.11 14 0.01 0.66
Expand Down
18 changes: 9 additions & 9 deletions examples/03_spin_polarized/ATOM/reference/scf.output.ref
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Original file line number Diff line number Diff line change
Expand Up @@ -84,9 +84,9 @@ Grid_BigCell grid_expansion_index 0.01 2 0.01 0.
Record_adj for_2d 0.00 1 0.00 0.00
Grid_Driver Find_atom 0.00 7 0.00 0.00
LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00
OverlapNew initialize_SR 0.00 1 0.00 0.00
EkineticNew initialize_HR 0.00 1 0.00 0.00
NonlocalNew initialize_HR 0.00 1 0.00 0.00
Overlap initialize_SR 0.00 1 0.00 0.00
Ekinetic initialize_HR 0.00 1 0.00 0.00
Nonlocal initialize_HR 0.00 1 0.00 0.00
Veff initialize_HR 0.00 1 0.00 0.00
LOC Alltoall 0.00 1 0.00 0.00
Charge set_rho_core 0.01 1 0.01 0.03
Expand All @@ -108,12 +108,12 @@ H_Ewald_pw compute_ewald 0.05 1 0.05 0.
HSolverLCAO solve 0.46 7 0.07 2.81
HamiltLCAO updateHk 0.11 14 0.01 0.68
OperatorLCAO init 0.11 42 0.00 0.68
OverlapNew calculate_SR 0.00 1 0.00 0.00
OverlapNew contributeHk 0.00 1 0.00 0.00
EkineticNew contributeHR 0.00 14 0.00 0.00
EkineticNew calculate_HR 0.00 1 0.00 0.00
NonlocalNew contributeHR 0.00 14 0.00 0.00
NonlocalNew calculate_HR 0.00 1 0.00 0.00
Overlap calculate_SR 0.00 1 0.00 0.00
Overlap contributeHk 0.00 1 0.00 0.00
Ekinetic contributeHR 0.00 14 0.00 0.00
Ekinetic calculate_HR 0.00 1 0.00 0.00
Nonlocal contributeHR 0.00 14 0.00 0.00
Nonlocal calculate_HR 0.00 1 0.00 0.00
Veff contributeHR 0.06 7 0.01 0.39
Gint_interface cal_gint 0.27 23 0.01 1.62
Gint_interface cal_gint_vlocal 0.11 14 0.01 0.66
Expand Down
18 changes: 9 additions & 9 deletions examples/03_spin_polarized/FM/reference/running_scf.log.ref
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Original file line number Diff line number Diff line change
Expand Up @@ -5305,9 +5305,9 @@ Record_adj for_2d 0.00 1 0.00 0.
Grid_Driver Find_atom 0.00 76 0.00 0.01
LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00
Veff initialize_HR 0.00 1 0.00 0.00
OverlapNew initialize_SR 0.00 1 0.00 0.00
EkineticNew initialize_HR 0.00 1 0.00 0.00
NonlocalNew initialize_HR 0.00 1 0.00 0.01
Overlap initialize_SR 0.00 1 0.00 0.00
Ekinetic initialize_HR 0.00 1 0.00 0.00
Nonlocal initialize_HR 0.00 1 0.00 0.01
Charge set_rho_core 0.00 1 0.00 0.00
Charge atomic_rho 0.00 1 0.00 0.01
PW_Basis_Sup recip2real 0.02 138 0.00 0.07
Expand All @@ -5332,12 +5332,12 @@ Gint_interface cal_gint 16.57 42 0.39 68.
Gint_interface cal_gint_vlocal 9.47 28 0.34 39.40
Gint_Tools cal_psir_ylm 1.26 6048 0.00 5.23
Gint_k transfer_pvpR 0.56 28 0.02 2.32
OverlapNew calculate_SR 0.09 1 0.09 0.39
OverlapNew contributeHk 0.52 1764 0.00 2.18
EkineticNew contributeHR 0.09 28 0.00 0.40
EkineticNew calculate_HR 0.09 1 0.09 0.39
NonlocalNew contributeHR 0.08 28 0.00 0.31
NonlocalNew calculate_HR 0.07 1 0.07 0.29
Overlap calculate_SR 0.09 1 0.09 0.39
Overlap contributeHk 0.52 1764 0.00 2.18
Ekinetic contributeHR 0.09 28 0.00 0.40
Ekinetic calculate_HR 0.09 1 0.09 0.39
Nonlocal contributeHR 0.08 28 0.00 0.31
Nonlocal calculate_HR 0.07 1 0.07 0.29
OperatorLCAO contributeHk 0.59 1764 0.00 2.46
HSolverLCAO hamiltSolvePsiK 3.90 1764 0.00 16.25
DiagoElpa elpa_solve 3.33 1764 0.00 13.86
Expand Down
18 changes: 9 additions & 9 deletions examples/03_spin_polarized/FM/reference/scf.output.ref
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -92,9 +92,9 @@ Record_adj for_2d 0.00 1 0.00 0.
Grid_Driver Find_atom 0.00 76 0.00 0.01
LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00
Veff initialize_HR 0.00 1 0.00 0.00
OverlapNew initialize_SR 0.00 1 0.00 0.00
EkineticNew initialize_HR 0.00 1 0.00 0.00
NonlocalNew initialize_HR 0.00 1 0.00 0.01
Overlap initialize_SR 0.00 1 0.00 0.00
Ekinetic initialize_HR 0.00 1 0.00 0.00
Nonlocal initialize_HR 0.00 1 0.00 0.01
Charge set_rho_core 0.00 1 0.00 0.00
Charge atomic_rho 0.00 1 0.00 0.01
PW_Basis_Sup recip2real 0.02 138 0.00 0.07
Expand All @@ -119,12 +119,12 @@ Gint_interface cal_gint 16.57 42 0.39 68.
Gint_interface cal_gint_vlocal 9.47 28 0.34 39.40
Gint_Tools cal_psir_ylm 1.26 6048 0.00 5.23
Gint_k transfer_pvpR 0.56 28 0.02 2.32
OverlapNew calculate_SR 0.09 1 0.09 0.39
OverlapNew contributeHk 0.52 1764 0.00 2.18
EkineticNew contributeHR 0.09 28 0.00 0.40
EkineticNew calculate_HR 0.09 1 0.09 0.39
NonlocalNew contributeHR 0.08 28 0.00 0.31
NonlocalNew calculate_HR 0.07 1 0.07 0.29
Overlap calculate_SR 0.09 1 0.09 0.39
Overlap contributeHk 0.52 1764 0.00 2.18
Ekinetic contributeHR 0.09 28 0.00 0.40
Ekinetic calculate_HR 0.09 1 0.09 0.39
Nonlocal contributeHR 0.08 28 0.00 0.31
Nonlocal calculate_HR 0.07 1 0.07 0.29
OperatorLCAO contributeHk 0.59 1764 0.00 2.46
HSolverLCAO hamiltSolvePsiK 3.90 1764 0.00 16.25
DiagoElpa elpa_solve 3.33 1764 0.00 13.86
Expand Down
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