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Test: Update several integrate tests again
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38 files changed

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‎tests/integrate/101_PW_GTH_CF_CS_Si/STRU

+1-1
Original file line numberDiff line numberDiff line change
@@ -15,4 +15,4 @@ Si #Name of element
1515
0.0 #Magnetic for this element.
1616
2 #Number of atoms
1717
0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z
18-
0.25 0.25 0.251 1 1 1
18+
0.251 0.25 0.25 1 1 1

‎tests/integrate/107_PW_OK/SPIN1_CHG.cube.ref

+2-2
Original file line numberDiff line numberDiff line change
@@ -1,9 +1,9 @@
11
STEP: 0 Cubefile created from ABACUS. Inner loop is z, followed by y and x
22
1 (nspin) 0.517574 (fermi energy, in Ry)
33
2 0.0 0.0 0.0
4-
24 0.212500 0.212500 0.000000
5-
24 0.212500 0.000000 0.212500
64
24 0.000000 0.212500 0.212500
5+
24 0.212500 0.000000 0.212500
6+
24 0.212500 0.212500 0.000000
77
14 4 0.000000 0.000000 0.000000
88
14 4 2.550000 2.550000 2.550000
99
6.306e-04 4.526e-03 1.770e-02 3.853e-02 5.728e-02 6.466e-02

‎tests/integrate/107_PW_OK/SPIN1_TAU.cube.ref

+2-2
Original file line numberDiff line numberDiff line change
@@ -1,9 +1,9 @@
11
STEP: 0 Cubefile created from ABACUS. Inner loop is z, followed by y and x
22
1 (nspin) 0.517574 (fermi energy, in Ry)
33
2 0.0 0.0 0.0
4-
24 0.212500 0.212500 0.000000
5-
24 0.212500 0.000000 0.212500
64
24 0.000000 0.212500 0.212500
5+
24 0.212500 0.000000 0.212500
6+
24 0.212500 0.212500 0.000000
77
14 4 0.000000 0.000000 0.000000
88
14 4 2.550000 2.550000 2.550000
99
9.35850333253e-02 1.05271425072e-01 1.14984029929e-01 9.46618817553e-02 6.13624406409e-02 4.15726567626e-02

‎tests/integrate/107_PW_outWfcR/result.ref

+3-3
Original file line numberDiff line numberDiff line change
@@ -1,12 +1,12 @@
1-
etotref -197.1405644417789
1+
etotref -197.1405644417868
22
etotperatomref -98.5702822209
33
variance_wfc_r_0_0 0.31340
44
variance_wfc_r_0_1 1.71055
5-
variance_wfc_r_0_2 2.39604
5+
variance_wfc_r_0_2 2.39603
66
variance_wfc_r_0_3 1.66607
77
variance_wfc_r_0_4 1.05190
88
variance_wfc_r_0_5 1.29386
99
pointgroupref T_d
1010
spacegroupref O_h
1111
nksibzref 1
12-
totaltimeref 0.40
12+
totaltimeref 0.31

‎tests/integrate/108_PW_RE/STRU

+1-1
Original file line numberDiff line numberDiff line change
@@ -15,4 +15,4 @@ Si #Name of element
1515
0.0 #Magnetic for this element.
1616
2 #Number of atoms
1717
0.00 0.00 0.00 0 0 0 #x,y,z, move_x, move_y, move_z
18-
0.25 0.25 0.251 1 1 1
18+
0.251 0.25 0.25 1 1 1

‎tests/integrate/111_PW_elec_add/STRU

+1-1
Original file line numberDiff line numberDiff line change
@@ -16,4 +16,4 @@ Si // Element type
1616
0.0 // magnetism
1717
2
1818
0.00 0.00 0.00 1 1 1
19-
0.20 0.25 0.25 1 1 1
19+
0.25 0.25 0.20 1 1 1

‎tests/integrate/116_PW_scan_Si2_nspin2/STRU

+1-1
Original file line numberDiff line numberDiff line change
@@ -16,4 +16,4 @@ Si // Element type
1616
0.0 // magnetism
1717
2
1818
0.00 0.00 0.00 1 1 1
19-
0.25 0.25 0.3 1 1 1
19+
0.3 0.25 0.25 1 1 1

‎tests/integrate/117_PW_out_pot/refSPIN1_POT.cube

+2-2
Original file line numberDiff line numberDiff line change
@@ -1,9 +1,9 @@
11
STEP: 0 Cubefile created from ABACUS. Inner loop is z, followed by y and x
22
1 (nspin)
33
1 0.0 0.0 0.0
4-
9 0.495556 0.495556 0.000000
5-
9 0.495556 0.000000 0.495556
64
9 0.000000 0.495556 0.495556
5+
9 0.495556 0.000000 0.495556
6+
9 0.495556 0.495556 0.000000
77
58 12 0.000000 0.000000 0.000000
88
-1.062e+01 -9.235e+00 -4.737e+00 -1.499e+00 -4.977e-01 -4.977e-01
99
-1.499e+00 -4.737e+00 -9.235e+00

‎tests/integrate/117_PW_out_pot_nscf/refSPIN1_POT.cube

+2-2
Original file line numberDiff line numberDiff line change
@@ -1,9 +1,9 @@
11
STEP: 0 Cubefile created from ABACUS. Inner loop is z, followed by y and x
22
1 (nspin)
33
1 0.0 0.0 0.0
4-
9 0.495556 0.495556 0.000000
5-
9 0.495556 0.000000 0.495556
64
9 0.000000 0.495556 0.495556
5+
9 0.495556 0.000000 0.495556
6+
9 0.495556 0.495556 0.000000
77
58 12 0.000000 0.000000 0.000000
88
-1.062e+01 -9.235e+00 -4.737e+00 -1.499e+00 -4.977e-01 -4.977e-01
99
-1.499e+00 -4.737e+00 -9.235e+00

‎tests/integrate/119_PW_out_elf/refELF.cube

+2-2
Original file line numberDiff line numberDiff line change
@@ -1,9 +1,9 @@
11
STEP: 0 Cubefile created from ABACUS. Inner loop is z, followed by y and x
22
1 (nspin)
33
2 0.0 0.0 0.0
4-
12 0.425000 0.425000 0.000000
5-
12 0.425000 0.000000 0.425000
64
12 0.000000 0.425000 0.425000
5+
12 0.425000 0.000000 0.425000
6+
12 0.425000 0.425000 0.000000
77
14 4.000000 0.000000 0.000000 0.000000
88
14 4.000000 2.550000 2.550000 2.550000
99
1.318e-04 1.477e-02 3.999e-01 8.349e-01 8.631e-01 5.225e-01

‎tests/integrate/120_PW_KP_MD_NPT/STRU

+2-2
Original file line numberDiff line numberDiff line change
@@ -15,5 +15,5 @@ Cartesian
1515
Si #label
1616
0 #magnetism
1717
2 #number of atoms
18-
0 0 0 m 1 1 1 v -0.00016026383234 1.88587389656e-05 4.31519285331e-06
19-
0.241 0.255 0.250999999999 m 1 1 1 v 0.00016026383234 -1.88587389656e-05 -4.31519285331e-06
18+
0 0 0 m 1 1 1 v 4.31519285331e-06 1.88587389656e-05 -0.00016026383234
19+
0.250999999999 0.255 0.241 m 1 1 1 v -4.31519285331e-06 -1.88587389656e-05 0.00016026383234

‎tests/integrate/170_PW_MD_1O/STRU

+2-2
Original file line numberDiff line numberDiff line change
@@ -15,5 +15,5 @@ Cartesian
1515
Si #label
1616
0 #magnetism
1717
2 #number of atoms
18-
0 0 0 m 1 1 1 v -8.2024241958e-05 3.02182240507e-05 0.000135711648533
19-
0.25 0.25 0.25 m 1 1 1 v 8.2024241958e-05 -3.02182240507e-05 -0.000135711648533
18+
0 0 0 m 1 1 1 v 0.000135711648533 3.02182240507e-05 -8.2024241958e-05
19+
0.25 0.25 0.25 m 1 1 1 v -0.000135711648533 -3.02182240507e-05 8.2024241958e-05

‎tests/integrate/201_NO_15_f_pseudopots/refElecStaticPot.cube

+3-3
Original file line numberDiff line numberDiff line change
@@ -1,10 +1,10 @@
11
STEP: 0 Cubefile created from ABACUS. Inner loop is z, followed by y and x
22
1 (nspin)
33
1 0.0 0.0 0.0
4-
18 0.247778 0.247778 0.000000
5-
18 0.247778 0.000000 0.247778
64
18 0.000000 0.247778 0.247778
7-
58 12 0.000000 0.000000 0.000000
5+
18 0.247778 0.000000 0.247778
6+
18 0.247778 0.247778 0.000000
7+
58 12.000000 0.000000 0.000000 0.000000
88
-2.863506703e+00 -3.176135718e+00 -3.242906484e+00 -3.166012873e+00 -2.349289445e+00 -7.107805182e-01
99
2.759033881e-01 7.553845437e-01 9.730729696e-01 1.045143285e+00 9.730729696e-01 7.553845437e-01
1010
2.759033881e-01 -7.107805182e-01 -2.349289445e+00 -3.166012873e+00 -3.242906484e+00 -3.176135718e+00

‎tests/integrate/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr

+372-372
Large diffs are not rendered by default.

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