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dyzhengdyzheng
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Refactor: rename to delete new from names of operators in source_lcao
1 parent 3561573 commit 6f7e1ba

35 files changed

Lines changed: 362 additions & 406 deletions

‎docs/advanced/output_files/running_scf.log.md‎

Lines changed: 9 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -1249,9 +1249,9 @@ TIME STATISTICS
12491249
Grid_Driver Find_atom 0.03 792 0.00 0.01
12501250
LCAO_domain grid_prepare 0.00 1 0.00 0.00
12511251
Veff initialize_HR 0.00 1 0.00 0.00
1252-
OverlapNew initialize_SR 0.00 1 0.00 0.00
1253-
EkineticNew initialize_HR 0.00 1 0.00 0.00
1254-
NonlocalNew initialize_HR 0.00 1 0.00 0.00
1252+
Overlap initialize_SR 0.00 1 0.00 0.00
1253+
Ekinetic initialize_HR 0.00 1 0.00 0.00
1254+
Nonlocal initialize_HR 0.00 1 0.00 0.00
12551255
Charge set_rho_core 0.14 1 0.14 0.03
12561256
PW_Basis_Sup recip2real 3.44 122 0.03 0.69
12571257
PW_Basis_Sup gathers_scatterp 1.72 122 0.01 0.34
@@ -1279,12 +1279,12 @@ TIME STATISTICS
12791279
Gint_interface cal_gint_vlocal 114.33 17 6.73 22.83
12801280
Gint_Tools cal_psir_ylm 82.79 272000 0.00 16.53
12811281
Gint_k transfer_pvpR 3.98 17 0.23 0.79
1282-
OverlapNew calculate_SR 0.67 1 0.67 0.13
1283-
OverlapNew contributeHk 0.06 17 0.00 0.01
1284-
EkineticNew contributeHR 0.67 17 0.04 0.13
1285-
EkineticNew calculate_HR 0.67 1 0.67 0.13
1286-
NonlocalNew contributeHR 0.49 17 0.03 0.10
1287-
NonlocalNew calculate_HR 0.45 1 0.45 0.09
1282+
Overlap calculate_SR 0.67 1 0.67 0.13
1283+
Overlap contributeHk 0.06 17 0.00 0.01
1284+
Ekinetic contributeHR 0.67 17 0.04 0.13
1285+
Ekinetic calculate_HR 0.67 1 0.67 0.13
1286+
Nonlocal contributeHR 0.49 17 0.03 0.10
1287+
Nonlocal calculate_HR 0.45 1 0.45 0.09
12881288
OperatorLCAO contributeHk 0.09 17 0.01 0.02
12891289
HSolverLCAO hamiltSolvePsiK 90.50 17 5.32 18.07
12901290
ElecStateLCAO psiToRho 132.45 17 7.79 26.45

‎examples/03_spin_polarized/AFM/reference/running_scf.log.ref‎

Lines changed: 9 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -4811,9 +4811,9 @@ Record_adj for_2d 0.00 1 0.00 0.
48114811
Grid_Driver Find_atom 0.00 112 0.00 0.01
48124812
LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00
48134813
Veff initialize_HR 0.00 1 0.00 0.00
4814-
OverlapNew initialize_SR 0.00 1 0.00 0.00
4815-
EkineticNew initialize_HR 0.00 1 0.00 0.00
4816-
NonlocalNew initialize_HR 0.00 1 0.00 0.00
4814+
Overlap initialize_SR 0.00 1 0.00 0.00
4815+
Ekinetic initialize_HR 0.00 1 0.00 0.00
4816+
Nonlocal initialize_HR 0.00 1 0.00 0.00
48174817
Charge set_rho_core 0.00 1 0.00 0.00
48184818
Charge atomic_rho 0.00 1 0.00 0.01
48194819
PW_Basis_Sup recip2real 0.03 219 0.00 0.07
@@ -4838,12 +4838,12 @@ Gint_interface cal_gint 27.76 69 0.40 70.
48384838
Gint_interface cal_gint_vlocal 15.79 46 0.34 40.29
48394839
Gint_Tools cal_psir_ylm 2.18 9936 0.00 5.56
48404840
Gint_k transfer_pvpR 0.75 46 0.02 1.92
4841-
OverlapNew calculate_SR 0.09 1 0.09 0.24
4842-
OverlapNew contributeHk 0.86 2898 0.00 2.21
4843-
EkineticNew contributeHR 0.09 46 0.00 0.24
4844-
EkineticNew calculate_HR 0.09 1 0.09 0.24
4845-
NonlocalNew contributeHR 0.08 46 0.00 0.20
4846-
NonlocalNew calculate_HR 0.07 1 0.07 0.18
4841+
Overlap calculate_SR 0.09 1 0.09 0.24
4842+
Overlap contributeHk 0.86 2898 0.00 2.21
4843+
Ekinetic contributeHR 0.09 46 0.00 0.24
4844+
Ekinetic calculate_HR 0.09 1 0.09 0.24
4845+
Nonlocal contributeHR 0.08 46 0.00 0.20
4846+
Nonlocal calculate_HR 0.07 1 0.07 0.18
48474847
OperatorLCAO contributeHk 0.98 2898 0.00 2.49
48484848
HSolverLCAO hamiltSolvePsiK 6.35 2898 0.00 16.19
48494849
DiagoElpa elpa_solve 5.46 2898 0.00 13.93

‎examples/03_spin_polarized/AFM/reference/scf.output.ref‎

Lines changed: 9 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -101,9 +101,9 @@ Record_adj for_2d 0.00 1 0.00 0.
101101
Grid_Driver Find_atom 0.00 112 0.00 0.01
102102
LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00
103103
Veff initialize_HR 0.00 1 0.00 0.00
104-
OverlapNew initialize_SR 0.00 1 0.00 0.00
105-
EkineticNew initialize_HR 0.00 1 0.00 0.00
106-
NonlocalNew initialize_HR 0.00 1 0.00 0.00
104+
Overlap initialize_SR 0.00 1 0.00 0.00
105+
Ekinetic initialize_HR 0.00 1 0.00 0.00
106+
Nonlocal initialize_HR 0.00 1 0.00 0.00
107107
Charge set_rho_core 0.00 1 0.00 0.00
108108
Charge atomic_rho 0.00 1 0.00 0.01
109109
PW_Basis_Sup recip2real 0.03 219 0.00 0.07
@@ -128,12 +128,12 @@ Gint_interface cal_gint 27.76 69 0.40 70.
128128
Gint_interface cal_gint_vlocal 15.79 46 0.34 40.29
129129
Gint_Tools cal_psir_ylm 2.18 9936 0.00 5.56
130130
Gint_k transfer_pvpR 0.75 46 0.02 1.92
131-
OverlapNew calculate_SR 0.09 1 0.09 0.24
132-
OverlapNew contributeHk 0.86 2898 0.00 2.21
133-
EkineticNew contributeHR 0.09 46 0.00 0.24
134-
EkineticNew calculate_HR 0.09 1 0.09 0.24
135-
NonlocalNew contributeHR 0.08 46 0.00 0.20
136-
NonlocalNew calculate_HR 0.07 1 0.07 0.18
131+
Overlap calculate_SR 0.09 1 0.09 0.24
132+
Overlap contributeHk 0.86 2898 0.00 2.21
133+
Ekinetic contributeHR 0.09 46 0.00 0.24
134+
Ekinetic calculate_HR 0.09 1 0.09 0.24
135+
Nonlocal contributeHR 0.08 46 0.00 0.20
136+
Nonlocal calculate_HR 0.07 1 0.07 0.18
137137
OperatorLCAO contributeHk 0.98 2898 0.00 2.49
138138
HSolverLCAO hamiltSolvePsiK 6.35 2898 0.00 16.19
139139
DiagoElpa elpa_solve 5.46 2898 0.00 13.93

‎examples/03_spin_polarized/ATOM/reference/running_scf.log.ref‎

Lines changed: 9 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -597,9 +597,9 @@ Grid_BigCell grid_expansion_index 0.01 2 0.01 0.
597597
Record_adj for_2d 0.00 1 0.00 0.00
598598
Grid_Driver Find_atom 0.00 7 0.00 0.00
599599
LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00
600-
OverlapNew initialize_SR 0.00 1 0.00 0.00
601-
EkineticNew initialize_HR 0.00 1 0.00 0.00
602-
NonlocalNew initialize_HR 0.00 1 0.00 0.00
600+
Overlap initialize_SR 0.00 1 0.00 0.00
601+
Ekinetic initialize_HR 0.00 1 0.00 0.00
602+
Nonlocal initialize_HR 0.00 1 0.00 0.00
603603
Veff initialize_HR 0.00 1 0.00 0.00
604604
LOC Alltoall 0.00 1 0.00 0.00
605605
Charge set_rho_core 0.01 1 0.01 0.03
@@ -621,12 +621,12 @@ H_Ewald_pw compute_ewald 0.05 1 0.05 0.
621621
HSolverLCAO solve 0.46 7 0.07 2.81
622622
HamiltLCAO updateHk 0.11 14 0.01 0.68
623623
OperatorLCAO init 0.11 42 0.00 0.68
624-
OverlapNew calculate_SR 0.00 1 0.00 0.00
625-
OverlapNew contributeHk 0.00 1 0.00 0.00
626-
EkineticNew contributeHR 0.00 14 0.00 0.00
627-
EkineticNew calculate_HR 0.00 1 0.00 0.00
628-
NonlocalNew contributeHR 0.00 14 0.00 0.00
629-
NonlocalNew calculate_HR 0.00 1 0.00 0.00
624+
Overlap calculate_SR 0.00 1 0.00 0.00
625+
Overlap contributeHk 0.00 1 0.00 0.00
626+
Ekinetic contributeHR 0.00 14 0.00 0.00
627+
Ekinetic calculate_HR 0.00 1 0.00 0.00
628+
Nonlocal contributeHR 0.00 14 0.00 0.00
629+
Nonlocal calculate_HR 0.00 1 0.00 0.00
630630
Veff contributeHR 0.06 7 0.01 0.39
631631
Gint_interface cal_gint 0.27 23 0.01 1.62
632632
Gint_interface cal_gint_vlocal 0.11 14 0.01 0.66

‎examples/03_spin_polarized/ATOM/reference/scf.output.ref‎

Lines changed: 9 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -84,9 +84,9 @@ Grid_BigCell grid_expansion_index 0.01 2 0.01 0.
8484
Record_adj for_2d 0.00 1 0.00 0.00
8585
Grid_Driver Find_atom 0.00 7 0.00 0.00
8686
LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00
87-
OverlapNew initialize_SR 0.00 1 0.00 0.00
88-
EkineticNew initialize_HR 0.00 1 0.00 0.00
89-
NonlocalNew initialize_HR 0.00 1 0.00 0.00
87+
Overlap initialize_SR 0.00 1 0.00 0.00
88+
Ekinetic initialize_HR 0.00 1 0.00 0.00
89+
Nonlocal initialize_HR 0.00 1 0.00 0.00
9090
Veff initialize_HR 0.00 1 0.00 0.00
9191
LOC Alltoall 0.00 1 0.00 0.00
9292
Charge set_rho_core 0.01 1 0.01 0.03
@@ -108,12 +108,12 @@ H_Ewald_pw compute_ewald 0.05 1 0.05 0.
108108
HSolverLCAO solve 0.46 7 0.07 2.81
109109
HamiltLCAO updateHk 0.11 14 0.01 0.68
110110
OperatorLCAO init 0.11 42 0.00 0.68
111-
OverlapNew calculate_SR 0.00 1 0.00 0.00
112-
OverlapNew contributeHk 0.00 1 0.00 0.00
113-
EkineticNew contributeHR 0.00 14 0.00 0.00
114-
EkineticNew calculate_HR 0.00 1 0.00 0.00
115-
NonlocalNew contributeHR 0.00 14 0.00 0.00
116-
NonlocalNew calculate_HR 0.00 1 0.00 0.00
111+
Overlap calculate_SR 0.00 1 0.00 0.00
112+
Overlap contributeHk 0.00 1 0.00 0.00
113+
Ekinetic contributeHR 0.00 14 0.00 0.00
114+
Ekinetic calculate_HR 0.00 1 0.00 0.00
115+
Nonlocal contributeHR 0.00 14 0.00 0.00
116+
Nonlocal calculate_HR 0.00 1 0.00 0.00
117117
Veff contributeHR 0.06 7 0.01 0.39
118118
Gint_interface cal_gint 0.27 23 0.01 1.62
119119
Gint_interface cal_gint_vlocal 0.11 14 0.01 0.66

‎examples/03_spin_polarized/FM/reference/running_scf.log.ref‎

Lines changed: 9 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -5305,9 +5305,9 @@ Record_adj for_2d 0.00 1 0.00 0.
53055305
Grid_Driver Find_atom 0.00 76 0.00 0.01
53065306
LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00
53075307
Veff initialize_HR 0.00 1 0.00 0.00
5308-
OverlapNew initialize_SR 0.00 1 0.00 0.00
5309-
EkineticNew initialize_HR 0.00 1 0.00 0.00
5310-
NonlocalNew initialize_HR 0.00 1 0.00 0.01
5308+
Overlap initialize_SR 0.00 1 0.00 0.00
5309+
Ekinetic initialize_HR 0.00 1 0.00 0.00
5310+
Nonlocal initialize_HR 0.00 1 0.00 0.01
53115311
Charge set_rho_core 0.00 1 0.00 0.00
53125312
Charge atomic_rho 0.00 1 0.00 0.01
53135313
PW_Basis_Sup recip2real 0.02 138 0.00 0.07
@@ -5332,12 +5332,12 @@ Gint_interface cal_gint 16.57 42 0.39 68.
53325332
Gint_interface cal_gint_vlocal 9.47 28 0.34 39.40
53335333
Gint_Tools cal_psir_ylm 1.26 6048 0.00 5.23
53345334
Gint_k transfer_pvpR 0.56 28 0.02 2.32
5335-
OverlapNew calculate_SR 0.09 1 0.09 0.39
5336-
OverlapNew contributeHk 0.52 1764 0.00 2.18
5337-
EkineticNew contributeHR 0.09 28 0.00 0.40
5338-
EkineticNew calculate_HR 0.09 1 0.09 0.39
5339-
NonlocalNew contributeHR 0.08 28 0.00 0.31
5340-
NonlocalNew calculate_HR 0.07 1 0.07 0.29
5335+
Overlap calculate_SR 0.09 1 0.09 0.39
5336+
Overlap contributeHk 0.52 1764 0.00 2.18
5337+
Ekinetic contributeHR 0.09 28 0.00 0.40
5338+
Ekinetic calculate_HR 0.09 1 0.09 0.39
5339+
Nonlocal contributeHR 0.08 28 0.00 0.31
5340+
Nonlocal calculate_HR 0.07 1 0.07 0.29
53415341
OperatorLCAO contributeHk 0.59 1764 0.00 2.46
53425342
HSolverLCAO hamiltSolvePsiK 3.90 1764 0.00 16.25
53435343
DiagoElpa elpa_solve 3.33 1764 0.00 13.86

‎examples/03_spin_polarized/FM/reference/scf.output.ref‎

Lines changed: 9 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -92,9 +92,9 @@ Record_adj for_2d 0.00 1 0.00 0.
9292
Grid_Driver Find_atom 0.00 76 0.00 0.01
9393
LCAO_Hamilt grid_prepare 0.00 1 0.00 0.00
9494
Veff initialize_HR 0.00 1 0.00 0.00
95-
OverlapNew initialize_SR 0.00 1 0.00 0.00
96-
EkineticNew initialize_HR 0.00 1 0.00 0.00
97-
NonlocalNew initialize_HR 0.00 1 0.00 0.01
95+
Overlap initialize_SR 0.00 1 0.00 0.00
96+
Ekinetic initialize_HR 0.00 1 0.00 0.00
97+
Nonlocal initialize_HR 0.00 1 0.00 0.01
9898
Charge set_rho_core 0.00 1 0.00 0.00
9999
Charge atomic_rho 0.00 1 0.00 0.01
100100
PW_Basis_Sup recip2real 0.02 138 0.00 0.07
@@ -119,12 +119,12 @@ Gint_interface cal_gint 16.57 42 0.39 68.
119119
Gint_interface cal_gint_vlocal 9.47 28 0.34 39.40
120120
Gint_Tools cal_psir_ylm 1.26 6048 0.00 5.23
121121
Gint_k transfer_pvpR 0.56 28 0.02 2.32
122-
OverlapNew calculate_SR 0.09 1 0.09 0.39
123-
OverlapNew contributeHk 0.52 1764 0.00 2.18
124-
EkineticNew contributeHR 0.09 28 0.00 0.40
125-
EkineticNew calculate_HR 0.09 1 0.09 0.39
126-
NonlocalNew contributeHR 0.08 28 0.00 0.31
127-
NonlocalNew calculate_HR 0.07 1 0.07 0.29
122+
Overlap calculate_SR 0.09 1 0.09 0.39
123+
Overlap contributeHk 0.52 1764 0.00 2.18
124+
Ekinetic contributeHR 0.09 28 0.00 0.40
125+
Ekinetic calculate_HR 0.09 1 0.09 0.39
126+
Nonlocal contributeHR 0.08 28 0.00 0.31
127+
Nonlocal calculate_HR 0.07 1 0.07 0.29
128128
OperatorLCAO contributeHk 0.59 1764 0.00 2.46
129129
HSolverLCAO hamiltSolvePsiK 3.90 1764 0.00 16.25
130130
DiagoElpa elpa_solve 3.33 1764 0.00 13.86

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