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Test: Update several integrate tests again
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sunliang98 committed Jan 14, 2025
1 parent 4365bb2 commit ed605dd
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Showing 38 changed files with 2,530 additions and 2,530 deletions.
2 changes: 1 addition & 1 deletion tests/integrate/101_PW_GTH_CF_CS_Si/STRU
Original file line number Diff line number Diff line change
Expand Up @@ -15,4 +15,4 @@ Si #Name of element
0.0 #Magnetic for this element.
2 #Number of atoms
0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z
0.25 0.25 0.251 1 1 1
0.251 0.25 0.25 1 1 1
4 changes: 2 additions & 2 deletions tests/integrate/107_PW_OK/SPIN1_CHG.cube.ref
Original file line number Diff line number Diff line change
@@ -1,9 +1,9 @@
STEP: 0 Cubefile created from ABACUS. Inner loop is z, followed by y and x
1 (nspin) 0.517574 (fermi energy, in Ry)
2 0.0 0.0 0.0
24 0.212500 0.212500 0.000000
24 0.212500 0.000000 0.212500
24 0.000000 0.212500 0.212500
24 0.212500 0.000000 0.212500
24 0.212500 0.212500 0.000000
14 4 0.000000 0.000000 0.000000
14 4 2.550000 2.550000 2.550000
6.306e-04 4.526e-03 1.770e-02 3.853e-02 5.728e-02 6.466e-02
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4 changes: 2 additions & 2 deletions tests/integrate/107_PW_OK/SPIN1_TAU.cube.ref
Original file line number Diff line number Diff line change
@@ -1,9 +1,9 @@
STEP: 0 Cubefile created from ABACUS. Inner loop is z, followed by y and x
1 (nspin) 0.517574 (fermi energy, in Ry)
2 0.0 0.0 0.0
24 0.212500 0.212500 0.000000
24 0.212500 0.000000 0.212500
24 0.000000 0.212500 0.212500
24 0.212500 0.000000 0.212500
24 0.212500 0.212500 0.000000
14 4 0.000000 0.000000 0.000000
14 4 2.550000 2.550000 2.550000
9.35850333253e-02 1.05271425072e-01 1.14984029929e-01 9.46618817553e-02 6.13624406409e-02 4.15726567626e-02
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6 changes: 3 additions & 3 deletions tests/integrate/107_PW_outWfcR/result.ref
Original file line number Diff line number Diff line change
@@ -1,12 +1,12 @@
etotref -197.1405644417789
etotref -197.1405644417868
etotperatomref -98.5702822209
variance_wfc_r_0_0 0.31340
variance_wfc_r_0_1 1.71055
variance_wfc_r_0_2 2.39604
variance_wfc_r_0_2 2.39603
variance_wfc_r_0_3 1.66607
variance_wfc_r_0_4 1.05190
variance_wfc_r_0_5 1.29386
pointgroupref T_d
spacegroupref O_h
nksibzref 1
totaltimeref 0.40
totaltimeref 0.31
2 changes: 1 addition & 1 deletion tests/integrate/108_PW_RE/STRU
Original file line number Diff line number Diff line change
Expand Up @@ -15,4 +15,4 @@ Si #Name of element
0.0 #Magnetic for this element.
2 #Number of atoms
0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z
0.25 0.25 0.251 1 1 1
0.251 0.25 0.25 1 1 1
2 changes: 1 addition & 1 deletion tests/integrate/111_PW_elec_add/STRU
Original file line number Diff line number Diff line change
Expand Up @@ -16,4 +16,4 @@ Si // Element type
0.0 // magnetism
2
0.00 0.00 0.00 1 1 1
0.20 0.25 0.25 1 1 1
0.25 0.25 0.20 1 1 1
2 changes: 1 addition & 1 deletion tests/integrate/116_PW_scan_Si2_nspin2/STRU
Original file line number Diff line number Diff line change
Expand Up @@ -16,4 +16,4 @@ Si // Element type
0.0 // magnetism
2
0.00 0.00 0.00 1 1 1
0.25 0.25 0.3 1 1 1
0.3 0.25 0.25 1 1 1
4 changes: 2 additions & 2 deletions tests/integrate/117_PW_out_pot/refSPIN1_POT.cube
Original file line number Diff line number Diff line change
@@ -1,9 +1,9 @@
STEP: 0 Cubefile created from ABACUS. Inner loop is z, followed by y and x
1 (nspin)
1 0.0 0.0 0.0
9 0.495556 0.495556 0.000000
9 0.495556 0.000000 0.495556
9 0.000000 0.495556 0.495556
9 0.495556 0.000000 0.495556
9 0.495556 0.495556 0.000000
58 12 0.000000 0.000000 0.000000
-1.062e+01 -9.235e+00 -4.737e+00 -1.499e+00 -4.977e-01 -4.977e-01
-1.499e+00 -4.737e+00 -9.235e+00
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4 changes: 2 additions & 2 deletions tests/integrate/117_PW_out_pot_nscf/refSPIN1_POT.cube
Original file line number Diff line number Diff line change
@@ -1,9 +1,9 @@
STEP: 0 Cubefile created from ABACUS. Inner loop is z, followed by y and x
1 (nspin)
1 0.0 0.0 0.0
9 0.495556 0.495556 0.000000
9 0.495556 0.000000 0.495556
9 0.000000 0.495556 0.495556
9 0.495556 0.000000 0.495556
9 0.495556 0.495556 0.000000
58 12 0.000000 0.000000 0.000000
-1.062e+01 -9.235e+00 -4.737e+00 -1.499e+00 -4.977e-01 -4.977e-01
-1.499e+00 -4.737e+00 -9.235e+00
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4 changes: 2 additions & 2 deletions tests/integrate/119_PW_out_elf/refELF.cube
Original file line number Diff line number Diff line change
@@ -1,9 +1,9 @@
STEP: 0 Cubefile created from ABACUS. Inner loop is z, followed by y and x
1 (nspin)
2 0.0 0.0 0.0
12 0.425000 0.425000 0.000000
12 0.425000 0.000000 0.425000
12 0.000000 0.425000 0.425000
12 0.425000 0.000000 0.425000
12 0.425000 0.425000 0.000000
14 4.000000 0.000000 0.000000 0.000000
14 4.000000 2.550000 2.550000 2.550000
1.318e-04 1.477e-02 3.999e-01 8.349e-01 8.631e-01 5.225e-01
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4 changes: 2 additions & 2 deletions tests/integrate/120_PW_KP_MD_NPT/STRU
Original file line number Diff line number Diff line change
Expand Up @@ -15,5 +15,5 @@ Cartesian
Si #label
0 #magnetism
2 #number of atoms
0 0 0 m 1 1 1 v -0.00016026383234 1.88587389656e-05 4.31519285331e-06
0.241 0.255 0.250999999999 m 1 1 1 v 0.00016026383234 -1.88587389656e-05 -4.31519285331e-06
0 0 0 m 1 1 1 v 4.31519285331e-06 1.88587389656e-05 -0.00016026383234
0.250999999999 0.255 0.241 m 1 1 1 v -4.31519285331e-06 -1.88587389656e-05 0.00016026383234
4 changes: 2 additions & 2 deletions tests/integrate/170_PW_MD_1O/STRU
Original file line number Diff line number Diff line change
Expand Up @@ -15,5 +15,5 @@ Cartesian
Si #label
0 #magnetism
2 #number of atoms
0 0 0 m 1 1 1 v -8.2024241958e-05 3.02182240507e-05 0.000135711648533
0.25 0.25 0.25 m 1 1 1 v 8.2024241958e-05 -3.02182240507e-05 -0.000135711648533
0 0 0 m 1 1 1 v 0.000135711648533 3.02182240507e-05 -8.2024241958e-05
0.25 0.25 0.25 m 1 1 1 v -0.000135711648533 -3.02182240507e-05 8.2024241958e-05
6 changes: 3 additions & 3 deletions tests/integrate/201_NO_15_f_pseudopots/refElecStaticPot.cube
Original file line number Diff line number Diff line change
@@ -1,10 +1,10 @@
STEP: 0 Cubefile created from ABACUS. Inner loop is z, followed by y and x
1 (nspin)
1 0.0 0.0 0.0
18 0.247778 0.247778 0.000000
18 0.247778 0.000000 0.247778
18 0.000000 0.247778 0.247778
58 12 0.000000 0.000000 0.000000
18 0.247778 0.000000 0.247778
18 0.247778 0.247778 0.000000
58 12.000000 0.000000 0.000000 0.000000
-2.863506703e+00 -3.176135718e+00 -3.242906484e+00 -3.166012873e+00 -2.349289445e+00 -7.107805182e-01
2.759033881e-01 7.553845437e-01 9.730729696e-01 1.045143285e+00 9.730729696e-01 7.553845437e-01
2.759033881e-01 -7.107805182e-01 -2.349289445e+00 -3.166012873e+00 -3.242906484e+00 -3.176135718e+00
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744 changes: 372 additions & 372 deletions tests/integrate/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr

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