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Test: Update several integrate tests again
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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 |
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Original file line number | Diff line number | Diff line change |
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@@ -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 |
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Original file line number | Diff line number | Diff line change |
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|
@@ -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 |
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744 changes: 372 additions & 372 deletions
744
tests/integrate/201_NO_15_f_pseudopots/refdata-DMR-sparse_SPIN0.csr
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