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dft_tools/python/converters/plovasp/test/_proj_group/two_site/LOCPROJ

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Fixed tests to pass with new LOCPROJ
2015-11-30 20:18:17 +01:00
1 8 32 10
ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dxy
ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dyz
ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dz2
ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dxz
ISITE: 1 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dx2-y2
ISITE: 2 R= -0.5000000 -0.5000000 -0.5000000 Hydrogen-like : dxy
ISITE: 2 R= -0.5000000 -0.5000000 -0.5000000 Hydrogen-like : dyz
ISITE: 2 R= -0.5000000 -0.5000000 -0.5000000 Hydrogen-like : dz2
ISITE: 2 R= -0.5000000 -0.5000000 -0.5000000 Hydrogen-like : dxz
ISITE: 2 R= -0.5000000 -0.5000000 -0.5000000 Hydrogen-like : dx2-y2
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1 8 25 1 -0.0000000010 0.0000000055
1 8 25 2 -0.0000000005 0.0000000003
1 8 25 3 0.0000000006 -0.0000000069
1 8 25 4 0.0000000063 0.0000000026
1 8 25 5 0.0000000187 -0.0000000176
1 8 25 6 -0.0000000026 -0.0000000048
1 8 25 7 0.0000000023 -0.0000000089
1 8 25 8 0.0000000233 0.0000000136
1 8 25 9 -0.0000000053 0.0000000006
1 8 25 10 -0.0000000118 -0.0000000067
1 8 26 1 0.0000000004 0.0000000027
1 8 26 2 -0.0000000013 0.0000000007
1 8 26 3 0.0000000779 0.0000000196
1 8 26 4 0.0000000022 -0.0000000058
1 8 26 5 0.0000000174 0.0000000026
1 8 26 6 -0.0000000049 0.0000000011
1 8 26 7 -0.0000000047 -0.0000000021
1 8 26 8 0.0000000007 0.0000000101
1 8 26 9 0.0000000002 0.0000000067
1 8 26 10 0.0000000159 -0.0000000077
1 8 27 1 -0.0000002762 -0.0000000018
1 8 27 2 -0.0000000071 0.0000001327
1 8 27 3 0.0000003924 -0.0000002296
1 8 27 4 -0.0000000060 0.0000001241
1 8 27 5 0.0000004431 -0.0000002223
1 8 27 6 -0.0000000523 -0.0000003116
1 8 27 7 0.0000003489 -0.0000001821
1 8 27 8 -0.0000002003 0.0000000213
1 8 27 9 -0.0000001085 0.0000001264
1 8 27 10 -0.0000004096 0.0000003253
1 8 28 1 -0.0000002687 -0.0000002716
1 8 28 2 -0.0000001097 -0.0000002499
1 8 28 3 0.0000001729 -0.0000002424
1 8 28 4 -0.0000000280 -0.0000003233
1 8 28 5 -0.0000003174 0.0000000786
1 8 28 6 0.0000001085 0.0000001194
1 8 28 7 -0.0000000630 0.0000000711
1 8 28 8 -0.0000005246 0.0000003343
1 8 28 9 0.0000000626 -0.0000000821
1 8 28 10 0.0000001309 -0.0000006488
1 8 29 1 -0.0000001710 -0.0000003114
1 8 29 2 0.0000000220 -0.0000000809
1 8 29 3 0.0000002243 0.0000001372
1 8 29 4 0.0000000183 -0.0000003032
1 8 29 5 -0.0000005641 0.0000004327
1 8 29 6 0.0000000642 -0.0000001621
1 8 29 7 0.0000000736 0.0000001268
1 8 29 8 -0.0000005203 0.0000002640
1 8 29 9 0.0000001927 0.0000000195
1 8 29 10 -0.0000001330 -0.0000004918
1 8 30 1 0.0000000821 -0.0000000832
1 8 30 2 -0.0000000649 0.0000000117
1 8 30 3 0.0000000463 0.0000001671
1 8 30 4 0.0000000215 -0.0000000234
1 8 30 5 -0.0000002230 0.0000000065
1 8 30 6 0.0000000947 0.0000000436
1 8 30 7 -0.0000000856 -0.0000000009
1 8 30 8 -0.0000003009 0.0000002116
1 8 30 9 -0.0000000700 0.0000000093
1 8 30 10 0.0000000660 -0.0000000386
1 8 31 1 -0.0000003050 0.0000003577
1 8 31 2 -0.0000000329 -0.0000000175
1 8 31 3 -0.0000001140 -0.0000006366
1 8 31 4 -0.0000000617 -0.0000000127
1 8 31 5 0.0000009875 -0.0000004316
1 8 31 6 -0.0000004120 0.0000003146
1 8 31 7 -0.0000000530 -0.0000005918
1 8 31 8 -0.0000002807 -0.0000000422
1 8 31 9 -0.0000000513 -0.0000002164
1 8 31 10 0.0000001766 0.0000002006
1 8 32 1 -0.0000002912 0.0000000771
1 8 32 2 -0.0000002448 0.0000000882
1 8 32 3 -0.0000000196 -0.0000002095
1 8 32 4 -0.0000001073 -0.0000000609
1 8 32 5 -0.0000004271 0.0000001202
1 8 32 6 0.0000000776 -0.0000001495
1 8 32 7 -0.0000001662 -0.0000001491
1 8 32 8 -0.0000004529 0.0000009209
1 8 32 9 -0.0000000845 0.0000000296
1 8 32 10 -0.0000003424 -0.0000002356
Reference in New Issue Copy Permalink