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dev_vasp_h5
dft_tools/test/python/plovasp/proj_shell/projshells.out
Alexander Hampel 11d394fd5b synchronize dfttools with app4triqs structure 
* moved the plovasp C++ code to c++/triqs_dft_tools/converters/vasp
* added global header triqs_dft_tools/triqs_dft_tools.hpp
* python dir based on single cmakelist file
* registered C++ tests for plovasp
* corrected imports for py3 tests for plovasp
* corrected block order in sigma_from_file and srvo3_Gloc
* exchanged ref files for sigma_from_file, srvo3_Gloc, SrVO3.ref.h5
* moved vasp converter bash scripts from dir shells to bin dir
2020-06-10 17:45:53 +02:00

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pars: {'user_index': 1, 'ions': {'ion_list': [[1]], 'nion': 1}, 'lshell': 2, 'ion_sort': None, 'corr': True}
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10 22
1 0.000000 -0.000000
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3 0.092521 0.056573
4 -0.298907 -0.182769
5 0.153771 0.094024
1 -0.000000 0.000000
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4 0.000923 -0.003013
5 0.019191 -0.062625
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4 -0.000000 -0.000000
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5 -0.322242 -0.556943
10 22
1 -0.000000 0.000000
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3 -0.036397 0.102156
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5 0.060492 -0.169784
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4 -0.000000 -0.000000
5 0.011135 -0.135411
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5 -0.266526 -0.051630
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4 -0.202076 -0.365090
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4 -0.000000 0.000000
5 0.016442 -0.063402
1 0.100299 0.239539
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4 -0.000000 -0.000000
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1 -0.000000 -0.000000
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10 21
1 0.029758 -0.190810
2 0.029758 -0.190810
3 -0.000000 0.000000
4 0.029758 -0.190810
5 0.000000 -0.000000
1 0.014854 0.012662
2 -0.051086 -0.043585
3 -0.127889 -0.109017
4 0.036232 0.030923
5 0.434043 0.370372
1 0.017854 -0.063822
2 -0.004365 0.015635
3 -0.153716 0.549491
4 -0.013489 0.048187
5 -0.045354 0.161812
1 0.121333 0.322547
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5 0.000000 0.000000
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2 -0.013973 -0.252295
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4 -0.012684 -0.250305
5 -0.000157 -0.000243
1 0.000921 0.001013
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3 0.000195 0.000214
4 -0.415409 -0.133945
5 0.101413 0.032612
1 -0.001367 0.001297
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4 -0.013264 0.012575
5 0.078768 -0.074678
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4 -0.011955 -0.004371
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4 -0.421591 0.170539
5 -0.038019 0.015379
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2 -0.190048 -0.176847
3 -0.030024 -0.027938
4 -0.196553 -0.182900
5 -0.000292 -0.000271
10 21
1 0.181520 0.065914
2 -0.181520 -0.065914
3 0.000000 0.000000
4 0.181520 0.065914
5 -0.000000 -0.000000
1 0.016949 0.009193
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4 0.042146 0.022579
5 -0.503249 -0.270167
1 -0.066173 -0.004724
2 -0.016426 -0.001245
3 -0.569733 -0.040674
4 0.049747 0.003479
5 -0.165636 -0.011108
1 0.297473 0.173977
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5 -0.000000 -0.000000
1 -0.124315 -0.478640
2 -0.083335 -0.317603
3 0.026312 0.101307
4 0.040980 0.161037
5 -0.005176 -0.019132
1 -0.093383 0.006965
2 0.380047 -0.032676
3 0.019765 -0.001474
4 0.473430 -0.039641
5 0.104295 -0.008837
1 -0.010409 -0.012866
2 -0.013325 -0.016469
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4 -0.002915 -0.003603
5 -0.045856 -0.056676
1 0.009699 -0.011320
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4 -0.014174 0.016544
5 -0.052662 0.061464
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4 -0.228159 -0.285922
5 -0.000000 -0.000000
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5 -0.019401 -0.036131
1 0.517191 0.106605
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4 -0.265175 -0.054659
5 0.000590 0.000122
10 22
1 0.000000 -0.000000
2 -0.203655 0.285087
3 0.063038 -0.088243
4 0.000000 -0.000000
5 -0.104769 0.146661
1 -0.000000 0.000000
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4 -0.000000 0.000000
5 -0.130905 -0.036389
1 0.000000 -0.000000
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3 -0.485100 -0.069368
4 -0.000000 -0.000000
5 -0.268746 -0.038430
1 0.182505 0.264227
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4 -0.182505 -0.264227
5 -0.000000 0.000000
1 0.292022 0.298074
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3 -0.000000 0.000000
4 0.292022 0.298074
5 -0.000000 -0.000000
1 -0.000000 0.000000
2 0.003120 -0.000440
3 0.039024 -0.005502
4 0.000000 -0.000000
5 -0.064858 0.009144
1 0.217307 -0.142186
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4 -0.217307 0.142186
5 -0.000000 0.000000
1 -0.000000 0.000000
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5 -0.083371 0.005459
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5 -0.029117 0.007051
1 -0.348778 -0.424522
2 -0.000000 -0.000000
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4 0.348780 0.424524
5 -0.000000 -0.000000
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5 -0.000000 -0.000000
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5 0.019795 -0.030400
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5 0.639229 -0.073558
10 21
1 -0.192213 0.018666
2 -0.192213 0.018666
3 -0.000000 -0.000000
4 0.192213 -0.018666
5 0.000000 -0.000000
1 0.018660 0.005944
2 -0.063993 -0.020406
3 0.160657 0.051177
4 -0.045333 -0.014462
5 -0.543449 -0.173328
1 -0.064149 -0.016561
2 0.015655 0.004035
3 -0.552311 -0.142588
4 -0.048495 -0.012526
5 -0.163244 -0.042206
1 -0.344534 -0.007386
2 -0.344534 -0.007386
3 -0.000000 -0.000000
4 0.344534 0.007386
5 0.000000 -0.000000
1 0.493107 -0.040281
2 -0.166797 0.013351
3 -0.104369 0.008526
4 0.326309 -0.026930
5 -0.019492 0.001659
1 -0.066480 -0.064213
2 0.342436 0.328722
3 0.014071 0.013591
4 0.275956 0.264509
5 -0.075567 -0.072493
1 -0.000482 0.016728
2 -0.000126 0.004359
3 0.002359 -0.081814
4 -0.000608 0.021087
5 0.002071 -0.071852
1 0.014559 -0.002011
2 -0.021636 0.002989
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4 -0.007077 0.000978
5 0.081078 -0.011201
1 0.000000 -0.000000
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4 -0.317821 0.181102
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4 0.429996 -0.152049
5 0.038667 -0.013673
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2 0.151001 -0.213928
3 -0.023651 0.033507
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5 -0.000114 0.000161
10 21
1 0.037755 -0.189390
2 -0.037755 0.189390
3 -0.000000 0.000000
4 -0.037755 0.189390
5 0.000000 -0.000000
1 0.008547 -0.017387
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4 -0.021038 0.042857
5 0.251639 -0.512506
1 -0.018366 0.063720
2 -0.004544 0.015736
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4 -0.013822 0.047984
5 0.046121 -0.160304
1 0.056438 -0.339960
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3 -0.000000 0.000000
4 -0.056438 0.339960
5 0.000000 -0.000000
1 -0.099538 -0.493367
2 -0.049790 -0.247227
3 -0.021068 -0.104424
4 -0.049749 -0.246140
5 0.000005 0.000133
1 -0.000103 0.000619
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3 -0.000022 0.000131
4 -0.139917 0.413138
5 -0.034183 0.100895
1 -0.009309 -0.020187
2 -0.005157 -0.011182
3 -0.045528 -0.098729
4 -0.004152 -0.009004
5 0.002836 0.006150
1 -0.001112 0.000825
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3 -0.005437 0.004037
4 -0.016012 0.011890
5 -0.087287 0.064818
1 -0.000000 0.000000
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4 -0.000000 0.000000
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1 -0.165643 -0.326139
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4 -0.411167 -0.194278
5 0.037081 0.017521
1 0.218477 -0.480783
2 0.107383 -0.236308
3 -0.016967 0.037338
4 0.111091 -0.244469
5 -0.000166 0.000366
10 23
1 0.000000 0.000000
2 -0.000000 0.000000
3 0.170057 0.306570
4 -0.000000 0.000000
5 0.000000 -0.000000
1 -0.000000 -0.000000
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4 -0.090439 -0.137055
5 0.000000 0.000000
1 -0.000000 -0.000000
2 -0.132373 -0.097163
3 -0.000000 0.000000
4 -0.000016 -0.000012
5 0.000000 0.000000
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4 0.506466 0.234831
5 -0.000000 -0.000000
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2 -0.069584 -0.553906
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4 0.001607 0.003212
5 -0.000000 -0.000000
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5 -0.000000 0.000000
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4 -0.000000 0.000000
5 -0.014919 0.025223
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5 -0.000000 -0.000000
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4 -0.000038 -0.000003
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4 -0.000227 -0.000143
5 -0.000000 -0.000000
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4 0.757595 -0.056971
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4 -0.000000 0.000000
5 -0.266452 0.717537
1 -0.000000 -0.000000
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4 0.000000 -0.000000
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10 22
1 0.000000 -0.000000
2 -0.000000 0.000000
3 0.079811 -0.073422
4 -0.257844 0.237205
5 0.132646 -0.122029
1 -0.000000 0.000000
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3 0.033210 -0.074698
4 0.221938 -0.499203
5 0.055196 -0.124152
1 0.000000 -0.000000
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3 0.011962 -0.489889
4 0.000000 -0.000001
5 -0.006627 0.271399
1 -0.088882 0.308584
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4 -0.000000 0.000000
5 0.000000 -0.000000
1 -0.006560 -0.417232
2 -0.006560 -0.417232
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4 -0.000000 0.000000
5 0.000000 -0.000000
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3 -0.038641 0.007748
4 -0.003090 0.000620
5 -0.064221 0.012877
1 0.132927 -0.223091
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3 -0.000000 0.000000
4 -0.000000 0.000000
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1 -0.000000 -0.000000
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3 -0.054081 -0.140780
4 -0.000000 -0.000000
5 0.029961 0.077992
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3 -0.053860 -0.004846
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5 0.029838 0.002685
1 -0.487219 0.253934
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4 -0.000000 0.000000
5 0.000000 -0.000000
1 0.435868 -0.333445
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5 0.000000 -0.000000
1 -0.000000 -0.000000
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3 -0.008021 -0.020300
4 0.217690 0.550952
5 -0.013331 -0.033739
1 -0.000000 -0.000000
2 -0.000000 -0.000000
3 0.052364 0.383593
4 0.001160 0.008496
5 0.087030 0.637535
10 22
1 -0.000000 -0.000000
2 0.000000 0.000000
3 -0.073707 -0.079548
4 -0.238125 -0.256995
5 -0.122502 -0.132209
1 0.000000 0.000000
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3 -0.032639 -0.074949
4 0.218127 0.500880
5 -0.054248 -0.124569
1 0.000000 0.000000
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3 -0.142232 -0.468940
4 0.000000 0.000001
5 0.078797 0.259793
1 -0.257395 0.192021
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3 -0.000000 0.000000
4 -0.000000 -0.000000
5 0.000000 -0.000000
1 -0.242936 0.339275
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4 0.000000 -0.000000
5 -0.000000 0.000000
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3 -0.018096 -0.035010
4 0.001447 0.002799
5 -0.030075 -0.058187
1 0.048591 -0.255104
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4 -0.000000 0.000000
5 -0.000000 0.000000
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3 -0.093346 -0.118449
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5 0.051714 0.065621
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5 -0.023146 -0.019021
1 0.268613 -0.479283
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5 0.000000 -0.000000
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2 -0.007870 -0.548727
3 -0.000000 -0.000000
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5 -0.000000 -0.000000
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4 -0.382260 0.452564
5 -0.023409 0.027714
1 -0.000000 0.000000
2 0.000000 -0.000000
3 -0.135921 0.362507
4 0.003010 -0.008029
5 -0.225902 0.602489
10 22
1 0.000000 -0.000000
2 0.307012 -0.168800
3 -0.095030 0.052249
4 -0.000000 0.000000
5 0.157940 -0.086838
1 -0.000000 0.000000
2 0.402520 -0.369375
3 0.060231 -0.055272
4 0.000000 -0.000000
5 -0.100107 0.091863
1 -0.000000 0.000000
2 -0.000000 -0.000001
3 -0.100054 -0.479712
4 0.000000 0.000000
5 -0.055430 -0.265761
1 -0.235504 0.218315
2 0.000000 0.000000
3 0.000000 0.000000
4 0.235504 -0.218315
5 -0.000000 0.000000
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2 -0.000000 0.000000
3 -0.000000 -0.000000
4 0.417162 -0.010050
5 -0.000000 -0.000000
1 -0.000000 0.000000
2 -0.002994 0.000984
3 -0.037441 0.012301
4 0.000000 0.000000
5 0.062227 -0.020444
1 0.244431 0.087706
2 -0.000000 -0.000000
3 -0.000000 -0.000000
4 -0.244431 -0.087706
5 -0.000000 -0.000000
1 0.000000 -0.000000
2 0.000000 -0.000000
3 0.097950 -0.114671
4 -0.000000 0.000000
5 0.054265 -0.063528
1 0.000000 -0.000000
2 0.000000 -0.000000
3 -0.004659 0.053876
4 -0.000000 0.000000
5 -0.002581 0.029848
1 -0.309189 0.454167
2 -0.000000 0.000000
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4 0.309191 -0.454169
5 -0.000000 0.000000
1 -0.537178 -0.112278
2 -0.000000 -0.000000
3 -0.000000 -0.000000
4 -0.537175 -0.112278
5 0.000000 0.000000
1 0.000000 -0.000000
2 -0.582684 0.106844
3 0.021469 -0.003937
4 0.000000 -0.000000
5 -0.035682 0.006543
1 -0.000000 0.000000
2 0.006884 -0.005112
3 0.310827 -0.230808
4 -0.000000 0.000000
5 -0.516597 0.383604
10 21
1 0.087600 -0.172106
2 -0.087600 0.172106
3 -0.000000 0.000000
4 -0.087600 0.172106
5 0.000000 -0.000000
1 -0.019159 -0.003066
2 -0.066281 -0.010602
3 0.164954 0.026395
4 0.047122 0.007536
5 -0.563714 -0.090160
1 -0.065292 -0.011548
2 -0.016100 -0.002849
3 0.562154 0.099427
4 -0.049193 -0.008699
5 0.164501 0.029083
1 0.188750 -0.288325
2 -0.188750 0.288326
3 -0.000000 0.000000
4 -0.188750 0.288325
5 0.000000 -0.000000
1 0.283810 -0.415658
2 0.141846 -0.207926
3 0.060070 -0.087977
4 0.141964 -0.207732
5 0.000014 0.000024
1 0.000121 0.000050
2 -0.317823 0.298253
3 0.000026 0.000011
4 0.317944 -0.298203
5 0.077691 -0.072887
1 0.017251 -0.014020
2 0.009556 -0.007766
3 0.084371 -0.068570
4 0.007695 -0.006254
5 -0.005255 0.004271
1 0.001168 -0.000744
2 -0.015656 0.009967
3 0.005712 -0.003637
4 0.016824 -0.010711
5 0.091713 -0.058387
1 -0.000000 -0.000000
2 0.000000 0.000000
3 0.000000 -0.000000
4 -0.000000 -0.000000
5 0.000000 0.000000
1 -0.268970 0.247910
2 0.268974 -0.247913
3 -0.000000 0.000000
4 0.268974 -0.247913
5 0.000000 -0.000000
1 -0.004549 0.002467
2 -0.404298 0.219267
3 0.000353 -0.000192
4 0.399749 -0.216800
5 -0.036052 0.019552
1 -0.170542 -0.499800
2 -0.083823 -0.245655
3 0.013244 0.038815
4 -0.086717 -0.254138
5 0.000130 0.000380
10 21
1 -0.177410 0.076287
2 -0.177410 0.076287
3 -0.000000 0.000000
4 0.177410 -0.076287
5 0.000000 -0.000000
1 -0.001176 -0.019558
2 0.003883 0.067058
3 -0.010126 -0.168390
4 0.002707 0.047500
5 0.032759 0.569454
1 -0.056023 -0.035362
2 0.013686 0.008587
3 -0.482343 -0.304460
4 -0.042337 -0.026776
5 -0.142418 -0.090415
1 -0.308236 0.154106
2 -0.308236 0.154106
3 -0.000000 0.000000
4 0.308236 -0.154106
5 0.000000 0.000000
1 -0.095119 0.485575
2 0.032091 -0.164511
3 0.020133 -0.102775
4 -0.063028 0.321064
5 0.003780 -0.019131
1 0.001970 0.092113
2 -0.009436 -0.474486
3 -0.000417 -0.019496
4 -0.007466 -0.382373
5 0.002065 0.104708
1 -0.016281 0.003874
2 -0.004242 0.001010
3 0.079624 -0.018948
4 -0.020523 0.004884
5 0.069930 -0.016641
1 0.014652 0.001156
2 -0.021774 -0.001718
3 -0.071660 -0.005655
4 -0.007122 -0.000562
5 0.081594 0.006438
1 -0.000000 0.000000
2 -0.000000 0.000000
3 0.000000 -0.000000
4 -0.000000 0.000000
5 -0.000000 0.000000
1 -0.311114 -0.192387
2 -0.311118 -0.192389
3 0.000000 0.000000
4 0.311118 0.192389
5 -0.000000 -0.000000
1 -0.002362 -0.000942
2 0.425999 0.169901
3 -0.000183 -0.000073
4 0.423637 0.168959
5 0.038096 0.015194
1 -0.344259 -0.400488
2 0.170692 0.198572
3 -0.026735 -0.031102
4 -0.173563 -0.201911
5 -0.000129 -0.000150
10 22
1 -0.000000 -0.000000
2 -0.341228 -0.079459
3 -0.105620 -0.024595
4 0.000000 0.000000
5 0.175542 0.040877
1 -0.000000 -0.000000
2 -0.545853 0.022452
3 0.081680 -0.003360
4 0.000000 0.000000
5 -0.135753 0.005584
1 0.000000 0.000000
2 -0.000001 -0.000000
3 0.378752 0.310936
4 -0.000000 -0.000000
5 0.209829 0.172259
1 0.072498 0.312839
2 -0.000000 -0.000000
3 -0.000000 0.000000
4 0.072498 0.312838
5 0.000000 -0.000000
1 0.362788 -0.206179
2 -0.000000 0.000000
3 -0.000000 0.000000
4 -0.362788 0.206179
5 0.000000 -0.000000
1 -0.000000 -0.000000
2 -0.001624 -0.002701
3 0.020306 0.033776
4 0.000000 0.000000
5 -0.033749 -0.056136
1 0.062781 -0.251987
2 -0.000000 0.000000
3 0.000000 -0.000000
4 0.062781 -0.251987
5 0.000000 -0.000000
1 -0.000000 -0.000000
2 -0.000000 -0.000000
3 0.143593 0.046096
4 -0.000000 -0.000000
5 0.079551 0.025537
1 0.000000 -0.000000
2 0.000000 -0.000000
3 0.024525 -0.048196
4 0.000000 -0.000000
5 0.013587 -0.026701
1 -0.352070 0.421796
2 -0.000000 0.000000
3 -0.000000 0.000000
4 -0.352072 0.421798
5 0.000000 -0.000000
1 -0.514612 0.190633
2 -0.000000 0.000000
3 0.000000 -0.000000
4 0.514609 -0.190632
5 -0.000000 0.000000
1 0.000000 -0.000000
2 -0.588022 0.071882
3 -0.021666 0.002649
4 -0.000000 0.000000
5 0.036009 -0.004402
1 -0.000000 0.000000
2 0.005894 -0.006228
3 -0.266118 0.281189
4 0.000000 -0.000000
5 0.442289 -0.467338
10 21
1 -0.106555 0.161059
2 0.106555 -0.161059
3 -0.000000 0.000000
4 -0.106555 0.161059
5 0.000000 -0.000000
1 0.018562 -0.005553
2 0.064301 -0.019237
3 0.159818 -0.047808
4 0.045739 -0.013684
5 -0.546993 0.163646
1 0.042692 -0.050743
2 0.010544 -0.012532
3 0.367571 -0.436890
4 -0.032148 0.038212
5 0.107391 -0.127651
1 0.180339 -0.293659
2 -0.180339 0.293659
3 0.000000 -0.000000
4 0.180339 -0.293659
5 -0.000000 0.000000
1 -0.187072 0.457907
2 -0.123906 0.303529
3 0.039595 -0.096919
4 0.063167 -0.154378
5 -0.007422 0.018226
1 -0.068420 0.062958
2 0.280694 -0.258936
3 0.014482 -0.013325
4 0.349115 -0.321894
5 0.076963 -0.070977
1 0.015113 -0.006745
2 0.019345 -0.008633
3 -0.073913 0.032986
4 0.004232 -0.001889
5 0.066575 -0.029711
1 -0.007734 0.012743
2 0.003569 -0.005880
3 0.037827 -0.062322
4 0.011304 -0.018623
5 0.041997 -0.069191
1 0.000000 -0.000000
2 0.000000 -0.000000
3 -0.000000 0.000000
4 0.000000 -0.000000
5 -0.000000 0.000000
1 -0.117321 0.346468
2 0.117322 -0.346473
3 0.000000 -0.000000
4 -0.117322 0.346473
5 -0.000000 0.000000
1 0.002370 -0.007390
2 0.140828 -0.439168
3 0.000184 -0.000574
4 0.138458 -0.431778
5 -0.012522 0.039051
1 -0.468166 0.244278
2 -0.228121 0.119028
3 -0.036358 0.018971
4 0.240038 -0.125247
5 -0.000534 0.000279
10 21
1 0.191400 0.025691
2 0.191400 0.025691
3 -0.000000 -0.000000
4 0.191400 0.025691
5 0.000000 0.000000
1 -0.013349 -0.014250
2 0.045911 0.049009
3 0.114933 0.122689
4 -0.032562 -0.034759
5 -0.390078 -0.416396
1 -0.064566 -0.014927
2 0.015808 0.003655
3 0.555904 0.128522
4 0.048759 0.011273
5 0.163793 0.037866
1 -0.332009 -0.092347
2 -0.332009 -0.092347
3 0.000000 0.000000
4 -0.332009 -0.092347
5 -0.000000 -0.000000
1 0.426545 -0.267168
2 -0.213796 0.133848
3 0.090281 -0.056548
4 -0.212749 0.133319
5 -0.000128 0.000065
1 -0.000678 -0.000011
2 -0.433005 -0.046926
3 -0.000143 -0.000002
4 0.433682 0.046937
5 -0.105909 -0.011470
1 0.000306 0.001859
2 -0.003273 -0.019895
3 0.001496 0.009093
4 0.002967 0.018035
5 -0.017618 -0.107102
1 0.022000 0.002919
2 -0.009382 -0.001245
3 0.107599 0.014275
4 -0.012618 -0.001674
5 0.009136 0.001213
1 -0.000000 0.000000
2 -0.000000 0.000000
3 0.000000 -0.000000
4 -0.000000 -0.000000
5 0.000000 -0.000000
1 -0.364206 0.034039
2 -0.364210 0.034040
3 -0.000000 0.000000
4 -0.364210 0.034040
5 0.000000 -0.000000
1 0.004526 0.002414
2 -0.405795 -0.216437
3 -0.000352 -0.000187
4 0.401269 0.214023
5 0.036187 0.019301
1 0.420946 -0.318888
2 -0.206929 0.156759
3 -0.032691 0.024765
4 -0.214012 0.162125
5 -0.000318 0.000241
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