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change test results affected by irreducible k-points
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@maki49
maki49 committed Sep 8, 2024
1 parent 949499f commit 94f873f
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Showing 11 changed files with 2,435 additions and 2,432 deletions.
8 changes: 4 additions & 4 deletions tests/integrate/101_PW_GTH_CF_CS_Si/result.ref
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@@ -1,5 +1,5 @@
etotref -211.5954361600755647
etotperatomref -105.7977180800
totalforceref 0.125194
totalstressref 300.384462
etotref -211.5954361612353978
etotperatomref -105.7977180806
totalforceref 0.125172
totalstressref 300.394478
totaltimeref 0.32
8 changes: 4 additions & 4 deletions tests/integrate/110_PW_SY/result.ref
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@@ -1,7 +1,7 @@
etotref -1713.7222698220132315
etotperatomref -107.1076418639
totalforceref 0.001974
totalstressref 140.790489
etotref -1713.7222698266082261
etotperatomref -107.1076418642
totalforceref 0.000822
totalstressref 140.795121
pointgroupref T_d
spacegroupref O_h
nksibzref 3
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8 changes: 4 additions & 4 deletions tests/integrate/116_PW_scan_Si2/result.ref
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etotref -204.0730437254555625
etotperatomref -102.0365218627
totalforceref 16.672700
totalstressref 1356.938302
etotref -204.0730437236084356
etotperatomref -102.0365218618
totalforceref 16.672558
totalstressref 1356.955058
totaltimeref 1.57
8 changes: 4 additions & 4 deletions tests/integrate/116_PW_scan_Si2_nspin2/result.ref
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@@ -1,5 +1,5 @@
etotref -204.0730158607786393
etotperatomref -102.0365079304
totalforceref 16.660110
totalstressref 1357.594842
etotref -204.0503454284883276
etotperatomref -102.0251727142
totalforceref 8.812444
totalstressref 1892.297049
totaltimeref 2.39
9 changes: 5 additions & 4 deletions tests/integrate/186_PW_SDOS_10D10S/result.ref
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@@ -1,7 +1,8 @@
etotref -150.3244937224898
etotperatomref -150.3244937225
totaldosref 97.8752
etotref -150.3032299594571
etotperatomref -150.3032299595
totaldosref 94.3632
pointgroupref O_h
spacegroupref O_h
nksibzref 2
totaltimeref 1.4782
totaltimeref 58.3146
12.04
2,000 changes: 1,000 additions & 1,000 deletions tests/integrate/186_PW_SKG_10D10S/refOnsager.txt
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3 changes: 2 additions & 1 deletion tests/integrate/186_PW_SKG_10D10S/result.ref
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Expand Up @@ -2,4 +2,5 @@ CompareH_Failed 0
pointgroupref O_h
spacegroupref O_h
nksibzref 3
totaltimeref 2.5519
totaltimeref 58.0934
4.88
2,000 changes: 1,000 additions & 1,000 deletions tests/integrate/186_PW_SNLKG_10D10S/refOnsager.txt
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7 changes: 4 additions & 3 deletions tests/integrate/186_PW_SNLKG_10D10S/result.ref
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etotref -150.459709860948
etotperatomref -150.4597098609
etotref -150.4782967068114
etotperatomref -150.4782967068
CompareH_Failed 0
pointgroupref O_h
spacegroupref O_h
nksibzref 3
totaltimeref 3.5567
totaltimeref 57.8981
5.91
744 changes: 372 additions & 372 deletions tests/integrate/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr
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72 changes: 36 additions & 36 deletions tests/integrate/204_NO_KP_AFM/mulliken.txt.ref
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Expand Up @@ -11,37 +11,37 @@ s 2 0.0429 0.0280
s 3 -0.0006 -0.0001 -0.0007 -0.0005
SUM OVER M+Zeta 1.4674 1.2884 2.7559 0.1790

pz 0 0.9973 0.9967 1.9940 0.0006
px 0 0.9973 0.9967 1.9939 0.0006
pz 0 0.9973 0.9967 1.9939 0.0006
px 0 0.9973 0.9967 1.9940 0.0006
py 0 0.9974 0.9969 1.9943 0.0005
SUM OVER M 2.9920 2.9903 5.9823 0.0017
pz 1 0.1952 0.1501 0.3453 0.0452
px 1 0.0226 0.0112 0.0339 0.0114
pz 1 0.0226 0.0112 0.0339 0.0114
px 1 0.1952 0.1501 0.3453 0.0452
py 1 0.0868 0.0648 0.1517 0.0220
SUM OVER M 0.3047 0.2261 0.5308 0.0786
SUM OVER M+Zeta 3.2966 3.2164 6.5131 0.0802

dz^2 0 0.9850 0.1031 1.0882 0.8819
dz^2 0 0.9864 0.3257 1.3121 0.6607
dxz 0 0.9230 0.5289 1.4519 0.3941
dyz 0 0.9136 0.7509 1.6644 0.1627
dx^2-y^2 0 0.9868 0.3838 1.3705 0.6030
dxy 0 0.9241 0.2052 1.1293 0.7188
dyz 0 0.9241 0.2052 1.1293 0.7188
dx^2-y^2 0 0.9854 0.1612 1.1466 0.8242
dxy 0 0.9136 0.7509 1.6644 0.1627
SUM OVER M 4.7324 1.9719 6.7043 2.7605
dz^2 1 0.0063 0.0060 0.0123 0.0003
dz^2 1 0.0003 0.0018 0.0021 -0.0014
dxz 1 0.0032 0.0022 0.0054 0.0009
dyz 1 -0.0066 -0.0052 -0.0117 -0.0014
dx^2-y^2 1 0.0001 0.0005 0.0005 -0.0004
dxy 1 0.0051 0.0039 0.0091 0.0012
dyz 1 0.0051 0.0039 0.0091 0.0012
dx^2-y^2 1 0.0060 0.0047 0.0107 0.0013
dxy 1 -0.0066 -0.0052 -0.0117 -0.0014
SUM OVER M 0.0081 0.0075 0.0156 0.0006
SUM OVER M+Zeta 4.7405 1.9794 6.7199 2.7612

fz^3 0 0.0002 0.0000 0.0002 0.0002
fxz^2 0 0.0001 0.0000 0.0001 0.0000
fyz^2 0 0.0004 0.0003 0.0007 0.0001
fzx^2-zy^2 0 0.0035 0.0017 0.0052 0.0019
fz^3 0 0.0010 0.0006 0.0016 0.0004
fxz^2 0 0.0022 0.0010 0.0032 0.0012
fyz^2 0 0.0012 0.0008 0.0020 0.0004
fzx^2-zy^2 0 0.0003 0.0002 0.0004 0.0001
fxyz 0 0.0002 0.0006 0.0008 -0.0004
fx^3-3*xy^2 0 0.0012 0.0007 0.0019 0.0005
f3yx^2-y^3 0 0.0013 0.0008 0.0022 0.0005
fx^3-3*xy^2 0 0.0015 0.0007 0.0022 0.0008
f3yx^2-y^3 0 0.0005 0.0003 0.0008 0.0002
SUM OVER M 0.0070 0.0042 0.0112 0.0028
SUM OVER M+Zeta 0.0070 0.0042 0.0112 0.0028

Expand All @@ -58,37 +58,37 @@ s 2 0.0280 0.0429
s 3 -0.0001 -0.0006 -0.0007 0.0005
SUM OVER M+Zeta 1.2884 1.4674 2.7559 -0.1790

pz 0 0.9967 0.9973 1.9940 -0.0006
px 0 0.9967 0.9973 1.9939 -0.0006
pz 0 0.9967 0.9973 1.9939 -0.0006
px 0 0.9967 0.9973 1.9940 -0.0006
py 0 0.9969 0.9974 1.9943 -0.0005
SUM OVER M 2.9903 2.9920 5.9823 -0.0017
pz 1 0.1501 0.1952 0.3453 -0.0452
px 1 0.0112 0.0226 0.0339 -0.0114
pz 1 0.0112 0.0226 0.0339 -0.0114
px 1 0.1501 0.1952 0.3453 -0.0452
py 1 0.0648 0.0868 0.1517 -0.0220
SUM OVER M 0.2261 0.3047 0.5308 -0.0786
SUM OVER M+Zeta 3.2164 3.2966 6.5131 -0.0802

dz^2 0 0.1031 0.9850 1.0882 -0.8819
dz^2 0 0.3257 0.9864 1.3121 -0.6607
dxz 0 0.5289 0.9230 1.4519 -0.3941
dyz 0 0.7509 0.9136 1.6644 -0.1627
dx^2-y^2 0 0.3838 0.9868 1.3705 -0.6030
dxy 0 0.2052 0.9241 1.1293 -0.7188
dyz 0 0.2052 0.9241 1.1293 -0.7188
dx^2-y^2 0 0.1612 0.9854 1.1466 -0.8242
dxy 0 0.7509 0.9136 1.6644 -0.1627
SUM OVER M 1.9719 4.7324 6.7043 -2.7605
dz^2 1 0.0060 0.0063 0.0123 -0.0003
dz^2 1 0.0018 0.0003 0.0021 0.0014
dxz 1 0.0022 0.0032 0.0054 -0.0009
dyz 1 -0.0052 -0.0066 -0.0117 0.0014
dx^2-y^2 1 0.0005 0.0001 0.0005 0.0004
dxy 1 0.0039 0.0051 0.0091 -0.0012
dyz 1 0.0039 0.0051 0.0091 -0.0012
dx^2-y^2 1 0.0047 0.0060 0.0107 -0.0013
dxy 1 -0.0052 -0.0066 -0.0117 0.0014
SUM OVER M 0.0075 0.0081 0.0156 -0.0006
SUM OVER M+Zeta 1.9794 4.7405 6.7199 -2.7612

fz^3 0 0.0000 0.0002 0.0002 -0.0002
fxz^2 0 0.0000 0.0001 0.0001 -0.0000
fyz^2 0 0.0003 0.0004 0.0007 -0.0001
fzx^2-zy^2 0 0.0017 0.0035 0.0052 -0.0019
fz^3 0 0.0006 0.0010 0.0016 -0.0004
fxz^2 0 0.0010 0.0022 0.0032 -0.0012
fyz^2 0 0.0008 0.0012 0.0020 -0.0004
fzx^2-zy^2 0 0.0002 0.0003 0.0004 -0.0001
fxyz 0 0.0006 0.0002 0.0008 0.0004
fx^3-3*xy^2 0 0.0007 0.0012 0.0019 -0.0005
f3yx^2-y^3 0 0.0008 0.0013 0.0022 -0.0005
fx^3-3*xy^2 0 0.0007 0.0015 0.0022 -0.0008
f3yx^2-y^3 0 0.0003 0.0005 0.0008 -0.0002
SUM OVER M 0.0042 0.0070 0.0112 -0.0028
SUM OVER M+Zeta 0.0042 0.0070 0.0112 -0.0028

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