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Test: Update the result.ref of 108_PW_RE, 111_PW_elec_add, 116_PW_scan_Si2_npsin2, 120_PW_KP_MD_NPT, 170_PW_MD_2O, and mulliken.txt.ref of 211_NO_S2_nupdown0
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‎tests/integrate/108_PW_RE/result.ref‎

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etotref -211.5153914447757018
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etotperatomref -105.7576957224
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etotref -211.5153914444411214
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etotperatomref -105.7576957222
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totalforceref 5.171154
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totalstressref 801.333346
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totaltimeref 1.86
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totalstressref 801.334456
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totaltimeref 1.72

‎tests/integrate/111_PW_elec_add/result.ref‎

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etotref -204.0633597015687144
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etotperatomref -102.0316798508
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totalforceref 6.753432
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totalstressref 2329.023312
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etotref -204.0633597011278084
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etotperatomref -102.0316798506
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totalforceref 6.753550
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totalstressref 2329.023762
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pointgroupref C_1h
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spacegroupref C_2h
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nksibzref 6
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totaltimeref 1.02
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totaltimeref 0.99

‎tests/integrate/116_PW_scan_Si2_nspin2/KPT‎

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K_POINTS
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0
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Gamma
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2 1 1 0 0 0
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1 1 2 0 0 0

‎tests/integrate/116_PW_scan_Si2_nspin2/result.ref‎

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etotref -204.0503454284882991
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etotperatomref -102.0251727142
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totalforceref 8.812444
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totalstressref 1892.297049
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totaltimeref 8.04
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etotref -204.0503641388073959
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etotperatomref -102.0251820694
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totalforceref 8.779498
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totalstressref 1891.439886
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totaltimeref 15.24

‎tests/integrate/120_PW_KP_MD_NPT/STRU‎

Lines changed: 2 additions & 2 deletions
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@@ -15,5 +15,5 @@ Cartesian
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Si #label
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0 #magnetism
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2 #number of atoms
18-
0 0 0 m 1 1 1 v 4.31519285331e-06 1.88587389656e-05 -0.00016026383234
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0.250999999999 0.255 0.241 m 1 1 1 v -4.31519285331e-06 -1.88587389656e-05 0.00016026383234
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0 0 0 m 1 1 1 v -0.00016026383234 1.88587389656e-05 4.31519285331e-06
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0.241 0.255 0.250999999999 m 1 1 1 v 0.00016026383234 -1.88587389656e-05 -4.31519285331e-06

‎tests/integrate/120_PW_KP_MD_NPT/result.ref‎

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etotref -211.8631210788584
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etotperatomref -105.9315605394
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totalforceref 1.536972
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totalstressref 372.372173
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totaltimeref 3.24
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etotref -211.7940458194222
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etotperatomref -105.8970229097
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totalforceref 0.321660
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totalstressref 390.778711
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totaltimeref 2.57

‎tests/integrate/170_PW_MD_2O/result.ref‎

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etotref -211.8019662597274
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etotperatomref -105.9009831299
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totalforceref 0.493126
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totalstressref 391.031724
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totaltimeref 2.17
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etotref -211.8019657783894
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etotperatomref -105.9009828892
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totalforceref 0.493134
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totalstressref 391.038357
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totaltimeref 2.38

‎tests/integrate/211_NO_S2_nupdown0/KPT‎

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K_POINTS
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Gamma
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2 1 1 0 0 0
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1 1 2 0 0 0

‎tests/integrate/211_NO_S2_nupdown0/mulliken.txt.ref‎

Lines changed: 42 additions & 42 deletions
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@@ -5,60 +5,60 @@ CALCULATE THE MULLIkEN ANALYSIS FOR EACH ATOM
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Total charge: 9
66
Decomposed Mulliken populations
77
0 Zeta of Si Spin 1 Spin 2 Sum Diff
8-
s 0 0.6542 0.6542 1.3085 0.0000
9-
s 1 0.0033 0.0033 0.0066 0.0000
10-
SUM OVER M+Zeta 0.6575 0.6575 1.3151 0.0000
8+
s 0 0.6711 0.6711 1.3422 0.0000
9+
s 1 0.0029 0.0029 0.0058 -0.0000
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SUM OVER M+Zeta 0.6740 0.6740 1.3480 0.0000
1111

12-
pz 0 0.3960 0.3960 0.7920 -0.0000
13-
px 0 0.4143 0.4143 0.8287 -0.0000
14-
py 0 0.3754 0.3754 0.7509 -0.0000
15-
SUM OVER M 1.1858 1.1858 2.3715 -0.0000
16-
pz 1 0.0532 0.0532 0.1064 0.0000
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px 1 0.0525 0.0525 0.1051 0.0000
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py 1 0.0508 0.0508 0.1016 0.0000
19-
SUM OVER M 0.1565 0.1565 0.3131 0.0000
20-
SUM OVER M+Zeta 1.3423 1.3423 2.6846 -0.0000
12+
pz 0 0.3982 0.3982 0.7964 -0.0000
13+
px 0 0.3836 0.3836 0.7673 -0.0000
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py 0 0.3836 0.3836 0.7673 -0.0000
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SUM OVER M 1.1655 1.1655 2.3310 -0.0000
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pz 1 0.0542 0.0542 0.1084 -0.0000
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px 1 0.0519 0.0519 0.1037 0.0000
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py 1 0.0519 0.0519 0.1037 0.0000
19+
SUM OVER M 0.1579 0.1579 0.3158 0.0000
20+
SUM OVER M+Zeta 1.3234 1.3234 2.6468 -0.0000
2121

22-
dz^2 0 0.0061 0.0061 0.0123 -0.0000
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dxz 0 0.0821 0.0821 0.1641 0.0000
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dyz 0 0.0772 0.0772 0.1544 0.0000
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dx^2-y^2 0 0.0081 0.0081 0.0162 0.0000
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dxy 0 0.0803 0.0803 0.1607 0.0000
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SUM OVER M 0.2538 0.2538 0.5076 0.0000
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SUM OVER M+Zeta 0.2538 0.2538 0.5076 0.0000
22+
dz^2 0 0.0051 0.0051 0.0102 0.0000
23+
dxz 0 0.0814 0.0814 0.1629 0.0000
24+
dyz 0 0.0814 0.0814 0.1629 0.0000
25+
dx^2-y^2 0 0.0079 0.0079 0.0157 -0.0000
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dxy 0 0.0779 0.0779 0.1557 -0.0000
27+
SUM OVER M 0.2537 0.2537 0.5075 0.0000
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SUM OVER M+Zeta 0.2537 0.2537 0.5075 0.0000
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30-
SUM OVER M+Zeta+L 2.2537 2.2537 4.5073 -0.0000
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SUM OVER M+Zeta+L 2.2512 2.2512 4.5023 -0.0000
3131

32-
Total Charge on atom: Si 4.5073
32+
Total Charge on atom: Si 4.5023
3333
Total Magnetism on atom: Si -0.0000
3434

3535

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1 Zeta of Si Spin 1 Spin 2 Sum Diff
37-
s 0 0.6529 0.6529 1.3058 0.0000
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s 1 0.0020 0.0020 0.0040 0.0000
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SUM OVER M+Zeta 0.6549 0.6549 1.3097 0.0000
37+
s 0 0.6704 0.6704 1.3407 0.0000
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s 1 0.0021 0.0021 0.0041 -0.0000
39+
SUM OVER M+Zeta 0.6724 0.6724 1.3449 0.0000
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41-
pz 0 0.3926 0.3926 0.7852 -0.0000
42-
px 0 0.4116 0.4116 0.8233 -0.0000
43-
py 0 0.3729 0.3729 0.7458 -0.0000
44-
SUM OVER M 1.1771 1.1771 2.3543 -0.0000
45-
pz 1 0.0541 0.0541 0.1082 0.0000
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px 1 0.0534 0.0534 0.1068 0.0000
47-
py 1 0.0518 0.0518 0.1036 0.0000
48-
SUM OVER M 0.1593 0.1593 0.3186 0.0000
49-
SUM OVER M+Zeta 1.3364 1.3364 2.6729 -0.0000
41+
pz 0 0.3958 0.3958 0.7917 -0.0000
42+
px 0 0.3828 0.3828 0.7657 -0.0000
43+
py 0 0.3828 0.3828 0.7657 -0.0000
44+
SUM OVER M 1.1615 1.1615 2.3230 -0.0000
45+
pz 1 0.0548 0.0548 0.1095 -0.0000
46+
px 1 0.0527 0.0527 0.1055 0.0000
47+
py 1 0.0527 0.0527 0.1055 0.0000
48+
SUM OVER M 0.1602 0.1602 0.3205 0.0000
49+
SUM OVER M+Zeta 1.3217 1.3217 2.6435 -0.0000
5050

51-
dz^2 0 0.0062 0.0062 0.0123 -0.0000
52-
dxz 0 0.0824 0.0824 0.1648 0.0000
53-
dyz 0 0.0775 0.0775 0.1550 0.0000
54-
dx^2-y^2 0 0.0081 0.0081 0.0162 0.0000
55-
dxy 0 0.0809 0.0809 0.1618 0.0000
56-
SUM OVER M 0.2551 0.2551 0.5101 0.0000
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SUM OVER M+Zeta 0.2551 0.2551 0.5101 0.0000
51+
dz^2 0 0.0051 0.0051 0.0103 0.0000
52+
dxz 0 0.0817 0.0817 0.1634 0.0000
53+
dyz 0 0.0817 0.0817 0.1634 0.0000
54+
dx^2-y^2 0 0.0079 0.0079 0.0158 -0.0000
55+
dxy 0 0.0783 0.0783 0.1565 -0.0000
56+
SUM OVER M 0.2547 0.2547 0.5093 0.0000
57+
SUM OVER M+Zeta 0.2547 0.2547 0.5093 0.0000
5858

59-
SUM OVER M+Zeta+L 2.2463 2.2463 4.4927 0.0000
59+
SUM OVER M+Zeta+L 2.2488 2.2488 4.4977 0.0000
6060

61-
Total Charge on atom: Si 4.4927
61+
Total Charge on atom: Si 4.4977
6262
Total Magnetism on atom: Si 0.0000
6363

6464

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