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dft_tools/test/plovasp/proj_group/two_site/LOCPROJ

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Fixed test case 'two_site' and added example 'two_site' The test case 'two_site' can now be remade using the example 'two_site'.
2016-03-24 21:37:20 +01:00
1 8 32 10 6.8338870 # of spin, # of k-points, # of bands, # of proj
Fixed tests to pass with new LOCPROJ
2015-11-30 20:18:17 +01:00
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
Fixed test case 'two_site' and added example 'two_site' The test case 'two_site' can now be remade using the example 'two_site'.
2016-03-24 21:37:20 +01:00
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3 0.0000032598 -0.0000032163
4 0.0235270505 -0.0232135276
5 -0.0000141007 0.0000139128
6 -0.0035184175 0.0034715309
7 0.0038973883 -0.0038454514
8 -0.0000049622 0.0000048961
9 0.0112717938 -0.0111215852
10 -0.0000049753 0.0000049090
orbital 1 8 20 16.4034561642 0.0000000000
1 0.0015405522 0.0003816040
2 0.0001651718 0.0000409140
3 0.0000011393 0.0000002822
4 -0.0132497541 -0.0032820433
5 0.0000046895 0.0000011616
6 -0.0384506880 -0.0095244654
7 0.1080215034 0.0267575725
8 -0.0000071918 -0.0000017815
9 -0.0303660518 -0.0075218526
10 0.0000375993 0.0000093136
orbital 1 8 21 16.4035050526 0.0000000000
1 0.0001739269 0.0000306574
2 0.0000883992 0.0000155818
3 0.0000125466 0.0000022115
4 -0.0558702688 -0.0098480082
5 0.0000265567 0.0000046810
6 -0.0232918879 -0.0041055593
7 0.0141018536 0.0024856721
8 -0.0000334142 -0.0000058898
9 0.1039544320 0.0183235931
10 -0.0000503048 -0.0000088670
orbital 1 8 22 16.4035332875 0.0000000000
1 0.0360738826 -0.0141668346
2 -0.0082867450 0.0032543474
3 0.0000299982 -0.0000117808
4 -0.0950929452 0.0373446362
5 0.0000449170 -0.0000176397
6 0.0093720347 -0.0036805593
7 -0.0218003309 0.0085613651
8 0.0000153681 -0.0000060353
9 -0.0461129672 0.0181093561
10 0.0000208218 -0.0000081771
orbital 1 8 23 18.0539115721 0.0000000000
1 0.0000282768 -0.0000031198
2 -0.0000420318 0.0000046374
3 -0.0000491825 0.0000054263
4 -0.0000312909 0.0000034523
5 -0.0000164008 0.0000018095
6 -0.0000000920 0.0000000102
7 0.0000001645 -0.0000000181
8 0.0000000279 -0.0000000031
9 -0.0000001624 0.0000000179
10 0.0000000160 -0.0000000018
orbital 1 8 24 18.0539464708 0.0000000000
1 0.0000000155 -0.0000000345
2 -0.0000000294 0.0000000654
3 0.0000000263 -0.0000000584
4 0.0000000993 -0.0000002207
5 -0.0000000036 0.0000000081
6 -0.0000117536 0.0000261149
7 0.0000160982 -0.0000357680
8 0.0000062800 -0.0000139534
9 0.0000126242 -0.0000280492
10 0.0000155877 -0.0000346338
orbital 1 8 25 36.0814451504 0.0000000000
1 0.0000016422 0.0000059187
2 -0.0000039815 -0.0000143686
3 0.0000051829 0.0000187083
4 -0.0000074859 -0.0000269949
5 0.0000032476 0.0000117259
6 0.0000000028 -0.0000000046
7 0.0000000042 0.0000000076
8 -0.0000000014 -0.0000000035
9 -0.0000000010 -0.0000000108
10 -0.0000000055 -0.0000000020
orbital 1 8 26 36.0815393322 0.0000000000
1 -0.0000000016 -0.0000000051
2 0.0000000055 0.0000000056
3 -0.0000000035 0.0000000027
4 -0.0000000124 -0.0000000073
5 -0.0000000066 0.0000000059
6 0.0000050269 0.0000048258
7 -0.0000136394 -0.0000130970
8 0.0000244388 0.0000234646
9 -0.0000213204 -0.0000204743
10 0.0000024966 0.0000024006
orbital 1 8 27 39.6413926221 0.0000000000
1 -0.0000010888 -0.0000006148
2 0.0000023553 0.0000012472
3 -0.0000000969 -0.0000002099
4 -0.0000018187 -0.0000009262
5 0.0000009441 0.0000004975
6 -0.0000108085 -0.0000059300
7 0.0000027122 0.0000014936
8 -0.0000017191 -0.0000006082
9 -0.0000031346 -0.0000017137
10 -0.0000045008 -0.0000022931
orbital 1 8 28 39.6414599827 0.0000000000
1 0.0000045087 -0.0000020360
2 -0.0000114360 0.0000040811
3 -0.0000064420 0.0000024537
4 -0.0000066054 0.0000018595
5 -0.0000023024 0.0000010899
6 -0.0000018179 0.0000006967
7 0.0000005304 0.0000000256
8 -0.0000012396 0.0000008331
9 0.0000001091 -0.0000000403
10 -0.0000007185 -0.0000004922
orbital 1 8 29 39.6418536764 0.0000000000
1 0.0000017236 -0.0000006954
2 0.0000016934 -0.0000006637
3 0.0000019361 -0.0000010344
4 0.0000058749 -0.0000024755
5 -0.0000029350 0.0000009426
6 -0.0000005958 0.0000001483
7 0.0000028743 -0.0000011067
8 0.0000101387 -0.0000032367
9 -0.0000161834 0.0000061981
10 -0.0000059519 0.0000021609
orbital 1 8 30 39.6419120633 0.0000000000
1 -0.0000000636 -0.0000012634
2 0.0000024963 -0.0000039396
3 0.0000058675 -0.0000071467
4 0.0000102185 -0.0000133664
5 -0.0000035925 0.0000060241
6 -0.0000014369 0.0000005587
7 0.0000004697 -0.0000008186
8 -0.0000038157 0.0000040307
9 0.0000039215 -0.0000054718
10 0.0000011486 -0.0000015357
orbital 1 8 31 39.6425977859 0.0000000000
1 0.0000037728 -0.0000003509
2 0.0000032155 -0.0000005411
3 -0.0000031043 -0.0000005009
4 -0.0000063209 -0.0000005160
5 0.0000000051 0.0000006004
6 0.0000043168 -0.0000004094
7 0.0000027158 0.0000000153
8 -0.0000006285 -0.0000003531
9 -0.0000008350 0.0000000600
10 -0.0000020560 -0.0000001912
orbital 1 8 32 39.6426610930 0.0000000000
1 -0.0000018879 0.0000019474
2 -0.0000015743 0.0000019606
3 0.0000008635 -0.0000015727
4 0.0000006792 -0.0000007748
5 -0.0000002813 0.0000009528
6 0.0000027957 -0.0000054720
7 0.0000037140 -0.0000058741
8 -0.0000008857 0.0000004311
9 -0.0000044494 0.0000068588
10 -0.0000019058 0.0000033836
Fixed tests to pass with new LOCPROJ
2015-11-30 20:18:17 +01:00
Reference in New Issue Copy Permalink