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dft_tools/test/python/plovasp/proj_group/one_site/LOCPROJ

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Added two tests to check conversion to h5 DFT input
2018-05-04 16:26:47 +02:00
1 27 32 5 5.6022091 # of spin, # of k-points, # of bands, # of proj
ISITE: 2 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dxy
ISITE: 2 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dyz
ISITE: 2 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dz2
ISITE: 2 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dxz
ISITE: 2 R= 0.0000000 0.0000000 0.0000000 Hydrogen-like : dx2-y2
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orbital 1 1 2 -34.3318950755 1.0000000000
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orbital 1 26 18 2.7101360737 1.0000000000
1 -0.0077344224 0.0127428460
2 0.0035692875 -0.0058804873
3 0.0378273571 -0.0623224544
4 0.0113037103 -0.0186233341
5 0.0419967778 -0.0691912656
orbital 1 26 19 3.0297424173 1.0000000000
1 0.0000000001 -0.0000000005
2 0.0000000001 -0.0000000006
3 -0.0000000000 0.0000000001
4 0.0000000001 -0.0000000003
5 -0.0000000002 0.0000000009
orbital 1 26 20 6.4002579183 0.0027008007
1 -0.1173207942 0.3464681169
2 0.1173223748 -0.3464727850
3 0.0000000807 -0.0000002383
4 -0.1173223500 0.3464727115
5 -0.0000000009 0.0000000028
orbital 1 26 21 6.4468297552 0.0000000000
1 0.0023698038 -0.0073899863
2 0.1408276477 -0.4391675751
3 0.0001840398 -0.0005739089
4 0.1384579029 -0.4317777728
5 -0.0125224867 0.0390510769
orbital 1 26 22 6.4468301610 0.0000000000
1 -0.4681659752 0.2442780329
2 -0.2281214665 0.1190283776
3 -0.0363580612 0.0189707841
4 0.2400384875 -0.1252465136
5 -0.0005343307 0.0002788063
orbital 1 26 23 9.8449521447 0.0000000000
1 -0.0009103975 -0.0002111165
2 0.0159060290 0.0036885256
3 0.0310320016 0.0071961630
4 0.0168164281 0.0038996425
5 0.6439676417 0.1493327572
orbital 1 26 24 9.8449526509 0.0000000000
1 -0.0092009385 -0.0170720856
2 -0.0049844480 -0.0092485046
3 0.3136250821 0.5819226195
4 0.0042164876 0.0078235757
5 -0.0151132060 -0.0280421280
orbital 1 26 25 11.3939399398 0.0000000000
1 -0.0051079710 -0.0724273803
2 0.0051079705 0.0724273737
3 -0.0000000001 -0.0000000019
4 -0.0051079703 -0.0724273744
5 0.0000000000 0.0000000006
orbital 1 26 26 11.5153814287 0.0000000000
1 0.0001699964 0.0001494106
2 0.0461477460 0.0405392465
3 -0.0000026659 -0.0000023430
4 0.0459777490 0.0403898355
5 0.0008345091 0.0007330876
orbital 1 26 27 11.5153814471 0.0000000000
1 -0.0527243459 -0.0472477846
2 -0.0262161657 -0.0234931163
3 0.0008272037 0.0007412808
4 0.0265081665 0.0237546561
5 0.0000026465 0.0000023704
orbital 1 26 28 12.8153679749 0.0000000000
1 0.0057590558 0.0005077251
2 0.0578681116 0.0050989331
3 -0.0025023788 -0.0002206127
4 0.0521090557 0.0045912080
5 0.0275894799 0.0024309225
orbital 1 26 29 12.8153679801 0.0000000000
1 0.0626295837 0.0118530307
2 0.0263952391 0.0049957163
3 -0.0272133000 -0.0051502828
4 -0.0362343438 -0.0068573141
5 -0.0024682915 -0.0004670105
orbital 1 26 30 15.0673112480 0.0000000000
1 -0.0776384318 0.0688253080
2 0.0776386381 -0.0688259459
3 -0.0000001045 0.0000001551
4 -0.0776389879 0.0688257688
5 -0.0000001236 0.0000001527
orbital 1 26 31 17.2578563143 0.0000000000
1 -0.0430846595 -0.0539773727
2 0.0430874313 0.0539715705
3 -0.0000015049 0.0000019369
4 -0.0430914563 -0.0539712592
5 -0.0000009745 0.0000002146
orbital 1 26 32 18.8701533187 0.0000000000
1 -0.0316125928 -0.0310278876
2 -0.0202759463 -0.1023989519
3 0.0139431941 0.0136829632
4 0.0113420545 -0.0713737159
5 -0.0022726302 -0.0442446333
orbital 1 27 1 -34.3556275198 1.0000000000
1 -0.0161001744 -0.0122742606
2 -0.0160998564 -0.0122740145
3 -0.0000010445 -0.0000007918
4 -0.0160996708 -0.0122738797
5 -0.0000003990 -0.0000003046
orbital 1 27 2 -34.3552543610 1.0000000000
1 -0.0019801839 -0.0002266141
2 -0.0081585656 -0.0009334137
3 -0.0075954210 -0.0008692357
4 0.0101398143 0.0011601475
5 -0.0405154352 -0.0046354678
orbital 1 27 3 -34.3552543434 1.0000000000
1 -0.0072316528 0.0077950003
2 0.0047905364 -0.0051637949
3 -0.0277351094 0.0298956838
4 0.0024423056 -0.0026324877
5 0.0051993506 -0.0056047066
orbital 1 27 4 -29.1153378868 1.0000000000
1 0.1239807368 0.1230719280
2 0.1239807564 0.1230719455
3 0.0000000006 -0.0000000738
4 0.1239807464 0.1230719510
5 0.0000000067 0.0000000107
orbital 1 27 5 -13.7053947946 1.0000000000
1 0.0831898187 0.0625248217
2 0.0831898127 0.0625248233
3 0.0000000091 0.0000000125
4 0.0831898140 0.0625248199
5 -0.0000000057 -0.0000000037
orbital 1 27 6 -13.1555603270 1.0000000000
1 0.0656031433 -0.0522588664
2 -0.0444617989 0.0354183713
3 0.2814027289 -0.2241628377
4 -0.0211413548 0.0168404944
5 -0.0577536980 0.0460086122
orbital 1 27 7 -13.1555603140 1.0000000000
1 0.0076182795 -0.0154366023
2 0.0283350962 -0.0574186308
3 0.0326783901 -0.0662148388
4 -0.0359533805 0.0728552306
5 0.1592121247 -0.3226266782
orbital 1 27 8 -11.2535327266 1.0000000000
1 -0.0716360874 0.1874421634
2 0.0404983038 -0.1060278316
3 0.0173669144 -0.0454420639
4 0.0311377871 -0.0814143303
5 -0.0013101770 0.0034451139
orbital 1 27 9 -11.2535327241 1.0000000000
1 -0.0146461232 0.0040791084
2 -0.1600093885 0.0448600478
3 0.0035506925 -0.0009889124
4 0.1746555025 -0.0489391590
5 0.0468425279 -0.0131289301
orbital 1 27 10 -10.9104119671 1.0000000000
1 -0.0765173876 -0.0020006537
2 -0.0765173852 -0.0020006542
3 -0.0000000013 -0.0000000037
4 -0.0765173844 -0.0020006516
5 -0.0000000002 -0.0000000004
orbital 1 27 11 -1.2692127171 1.0000000000
1 0.1914004247 0.0256905770
2 0.1914004156 0.0256905794
3 -0.0000000669 -0.0000000022
4 0.1914004138 0.0256905750
5 0.0000000238 0.0000000037
orbital 1 27 12 -0.7076273133 1.0000000000
1 -0.0133490008 -0.0142498975
2 0.0459110073 0.0490086579
3 0.1149325330 0.1226890683
4 -0.0325618821 -0.0347586366
5 -0.3900784086 -0.4163961969
orbital 1 27 13 -0.7076272744 1.0000000000
1 -0.0645663618 -0.0149273763
2 0.0158079776 0.0036548786
3 0.5559038297 0.1285218207
4 0.0487586095 0.0112725568
5 0.1637932483 0.0378664757
orbital 1 27 14 -0.5032019916 1.0000000000
1 -0.3320093347 -0.0923470470
2 -0.3320092775 -0.0923470423
3 0.0000000946 0.0000000119
4 -0.3320092774 -0.0923470329
5 -0.0000000377 -0.0000000125
orbital 1 27 15 -0.2378721747 1.0000000000
1 0.4265448419 -0.2671676528
2 -0.2137963578 0.1338484786
3 0.0902809160 -0.0565477261
4 -0.2127485422 0.1333192016
5 -0.0001280414 0.0000646771
orbital 1 27 16 -0.2378721697 1.0000000000
1 -0.0006776647 -0.0000108772
2 -0.4330048044 -0.0469264897
3 -0.0001434327 -0.0000022963
4 0.4336824753 0.0469373708
5 -0.1059090338 -0.0114701480
orbital 1 27 17 2.7101360707 1.0000000000
1 0.0003059702 0.0018593148
2 -0.0032725860 -0.0198945468
3 0.0014964334 0.0090934996
4 0.0029666156 0.0180352316
5 -0.0176175892 -0.1071020430
orbital 1 27 18 2.7101360724 1.0000000000
1 0.0220002945 0.0029187094
2 -0.0093824646 -0.0012446340
3 0.1075985942 0.0142747647
4 -0.0126178303 -0.0016740754
5 0.0091356793 0.0012126106
orbital 1 27 19 3.0297424190 1.0000000000
1 -0.0000000000 0.0000000000
2 -0.0000000000 0.0000000002
3 0.0000000001 -0.0000000000
4 -0.0000000001 -0.0000000003
5 0.0000000001 -0.0000000014
orbital 1 27 20 6.4002579160 0.0027007589
1 -0.3642055242 0.0340391901
2 -0.3642104346 0.0340396490
3 -0.0000002503 0.0000000234
4 -0.3642103279 0.0340396391
5 0.0000000047 -0.0000000004
orbital 1 27 21 6.4468297556 0.0000000000
1 0.0045264029 0.0024143440
2 -0.4057949420 -0.2164373567
3 -0.0003515202 -0.0001874978
4 0.4012687109 0.2140231043
5 0.0361867762 0.0193008027
orbital 1 27 22 6.4468301630 0.0000000000
1 0.4209459742 -0.3188879574
2 -0.2069290593 0.1567591643
3 -0.0326909270 0.0247650378
4 -0.2140115135 0.1621247012
5 -0.0003175601 0.0002405777
orbital 1 27 23 9.8449521442 0.0000000000
1 0.0002233251 0.0009035371
2 0.0039184219 0.0158530963
3 0.0076123056 0.0307981625
4 -0.0041417469 -0.0167566336
5 0.1586215926 0.6417492361
orbital 1 27 24 9.8449526512 0.0000000000
1 -0.0186038001 0.0054789725
2 0.0100750961 -0.0029672015
3 -0.6341329533 0.1867573845
4 0.0085286994 -0.0025117697
5 0.0304326004 -0.0089627500
orbital 1 27 25 11.3939399398 0.0000000000
1 -0.0465423076 -0.0557281819
2 -0.0465423024 -0.0557281779
3 0.0000000018 0.0000000020
4 -0.0465423045 -0.0557281807
5 -0.0000000000 -0.0000000000
orbital 1 27 26 11.5153814288 0.0000000000
1 -0.0002622112 -0.0002811338
2 -0.0417062269 -0.0446781909
3 -0.0000041150 -0.0000044121
4 0.0419684373 0.0449593240
5 -0.0007579579 -0.0008119719
orbital 1 27 27 11.5153814471 0.0000000000
1 0.0388264074 -0.0591998592
2 -0.0195956695 0.0298783951
3 0.0006091560 -0.0009287997
4 -0.0192307280 0.0293214488
5 -0.0000033051 0.0000050434
orbital 1 27 28 12.8153679747 0.0000000000
1 0.0011721515 -0.0009603283
2 -0.0434616773 0.0355835580
3 0.0005093140 -0.0004172739
4 0.0422895253 -0.0346232292
5 -0.0215120206 0.0176124626
orbital 1 27 29 12.8153679798 0.0000000000
1 -0.0569779984 -0.0291134818
2 0.0273206120 0.0139592505
3 -0.0247576185 -0.0126501545
4 0.0296573861 0.0151542298
5 -0.0005862154 -0.0002997788
orbital 1 27 30 15.0673112509 0.0000000000
1 -0.0299291782 -0.0993418430
2 -0.0299287879 -0.0993425492
3 0.0000002127 0.0000002739
4 -0.0299293779 -0.0993440464
5 0.0000003248 0.0000004021
orbital 1 27 31 17.2578563248 0.0000000000
1 -0.0604379084 -0.0334135838
2 -0.0604411984 -0.0334141008
3 0.0000022027 -0.0000012903
4 -0.0604509617 -0.0334048306
5 0.0000024922 -0.0000024784
orbital 1 27 32 18.8701491743 0.0000000000
1 -0.0692152264 0.0542388945
2 0.0693401187 -0.0722238361
3 -0.0305249666 0.0239205522
4 -0.0001285298 0.0179839163
5 0.0176882885 -0.0229694903
Reference in New Issue Copy Permalink