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9162020617
dft_tools/test/python/plovasp/proj_shell/one_site/PROJCAR
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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k-point: 7 spin: 1
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k-point: 8 spin: 1
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k-point: 9 spin: 1
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k-point: 10 spin: 1
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k-point: 11 spin: 1
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k-point: 12 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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30 0.0118033 0.0033448 -0.1466120 -0.0415463 0.0000000 -0.0000000 0.0196173 0.0055591 -0.0000000 0.0000000
31 -0.0721346 0.0006811 0.0000006 0.0000000 -0.0000037 -0.0000016 0.0399644 -0.0003778 0.0000036 0.0000013
32 -0.0266355 -0.0026768 -0.0693256 -0.0069809 0.0000109 -0.0000089 -0.0442622 -0.0044549 -0.0000092 0.0000105
k-point: 13 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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31 -0.0206330 0.0691253 -0.0000016 -0.0000009 0.0000004 0.0000001 -0.0114299 0.0382950 -0.0000015 -0.0000008
32 0.0238368 -0.0121560 -0.0000152 -0.0000089 -0.0620710 0.0316537 -0.0396298 0.0202065 -0.0000154 -0.0000075
k-point: 14 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
1 0.0000004 0.0000012 0.0062135 0.0192676 0.0062136 0.0192678 0.0000002 0.0000005 0.0062137 0.0192682
2 0.0076404 0.0002549 -0.0102004 -0.0003369 0.0082074 0.0002704 0.0407576 0.0013445 0.0019919 0.0000665
3 0.0136754 -0.0384184 -0.0012049 0.0033829 -0.0023615 0.0066360 -0.0025609 0.0072030 0.0035657 -0.0100172
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32 -0.0038047 -0.0232159 0.0798685 0.0609347 -0.0712353 -0.0082908 -0.0384739 -0.0176272 -0.0086290 -0.0526366
k-point: 15 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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32 -0.0049786 -0.0479445 -0.0033590 -0.0630485 0.0079312 0.0456649 0.0011639 -0.0044256 0.0112885 0.1087120
k-point: 16 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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k-point: 17 spin: 1
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k-point: 18 spin: 1
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k-point: 19 spin: 1
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k-point: 20 spin: 1
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k-point: 21 spin: 1
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32 0.0185988 0.0192520 -0.0484134 -0.0501112 -0.0000018 -0.0000008 0.0309097 0.0319949 -0.0000014 -0.0000009
k-point: 22 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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26 0.0256340 -0.0188400 0.0000000 -0.0000000 -0.0852957 0.0626889 -0.0426039 0.0313122 -0.0000000 0.0000000
27 0.0719668 -0.0450953 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0398697 -0.0249829 0.0000000 -0.0000000
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30 -0.0105852 0.0062017 -0.0000000 -0.0000000 0.1314806 -0.0770325 0.0175926 -0.0103073 0.0000000 0.0000000
31 0.0629562 0.0352185 -0.0000026 -0.0000018 0.0000010 0.0000012 0.0348770 0.0195116 0.0000029 0.0000024
32 -0.0267612 0.0002606 0.0000155 0.0000047 -0.0696661 0.0006679 0.0444795 -0.0004240 -0.0000188 -0.0000077
k-point: 23 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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2 0.0073303 0.0013024 0.0100325 0.0017748 -0.0081204 -0.0014351 0.0401932 0.0071071 0.0019111 0.0003396
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26 -0.0000045 0.0000038 -0.0471701 0.0394599 0.0468827 -0.0392195 -0.0008520 0.0007127 -0.0002874 0.0002404
27 0.0010771 -0.0002714 0.0340106 -0.0085698 0.0346399 -0.0087283 -0.0000057 0.0000014 0.0686505 -0.0172981
28 0.0001403 0.0006529 -0.0114806 -0.0534241 0.0118035 0.0549268 -0.0058412 -0.0271815 0.0003229 0.0015027
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32 0.0103452 0.0118029 0.0891134 -0.0324630 -0.0656570 0.0592264 0.0394085 -0.0233460 0.0234589 0.0267635
k-point: 24 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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8 0.0310173 -0.0375320 0.0571143 -0.0688301 -0.0708279 0.0859843 -0.0019195 0.0024010 0.1279421 -0.1548143
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27 -0.0009837 -0.0005156 0.0305936 0.0160371 -0.0321047 -0.0168293 0.0000137 0.0000072 0.0626984 0.0328665
28 0.0011100 0.0004871 -0.0519849 -0.0228135 -0.0494302 -0.0216924 0.0254416 0.0111650 -0.0025547 -0.0011211
29 0.0257362 0.0104680 -0.0273770 -0.0111353 0.0318531 0.0129560 -0.0011229 -0.0004567 -0.0592301 -0.0240913
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32 -0.0010108 -0.0211936 0.0860420 0.0339104 0.0837422 -0.0141492 -0.0432301 -0.0050303 0.0022917 0.0480537
k-point: 25 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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31 -0.0456883 -0.0558262 0.0000042 0.0000059 0.0000014 0.0000006 -0.0253103 -0.0309274 0.0000041 0.0000055
32 -0.0004467 -0.0267625 -0.0000020 0.0000071 0.0011695 0.0696590 0.0007488 0.0444736 -0.0000009 0.0000050
k-point: 26 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
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2 -0.0056443 0.0056448 -0.0072388 0.0072362 -0.0057665 0.0057638 -0.0287959 0.0287839 0.0014715 -0.0014716
3 0.0402586 -0.0060794 0.0034669 -0.0005240 -0.0070319 0.0010614 -0.0078934 0.0011899 -0.0104970 0.0015852
4 -0.0000001 0.0000000 0.1122925 -0.1338217 -0.1122925 0.1338219 0.0000001 0.0000001 0.1122925 -0.1338219
5 -0.0000000 -0.0000000 0.0177040 0.1025498 -0.0177040 -0.1025498 0.0000000 0.0000000 0.0177040 0.1025498
6 -0.2813362 -0.2242746 -0.0211422 -0.0168707 0.0444455 0.0354143 0.0577113 0.0459237 0.0655876 0.0522849
7 0.0696396 -0.0242882 0.0766848 -0.0268126 0.0604498 -0.0211503 0.3396176 -0.1187814 -0.0162350 0.0056623
8 -0.0468255 -0.0130512 0.0822560 0.0230789 -0.1108924 -0.0307553 0.0040082 0.0010745 -0.1931485 -0.0538342
9 0.0008680 -0.0040579 -0.0364289 0.1785265 -0.0328484 0.1617881 0.0096966 -0.0476333 0.0035805 -0.0167383
10 0.0000000 -0.0000000 0.0665544 0.0378078 -0.0665544 -0.0378078 -0.0000000 -0.0000000 0.0665544 0.0378078
11 -0.0000001 0.0000000 -0.1286532 0.1440226 0.1286532 -0.1440225 0.0000000 0.0000000 -0.1286532 0.1440226
12 0.1622172 -0.0388976 0.0464254 -0.0111339 0.0652665 -0.0156517 -0.5552056 0.1331479 0.0188409 -0.0045178
13 0.3859999 -0.4206967 -0.0337600 0.0367953 0.0110728 -0.0120674 0.1127752 -0.1229195 0.0448326 -0.0488625
14 0.0000001 -0.0000001 0.2112891 -0.2722409 -0.2112891 0.2722408 -0.0000001 -0.0000000 0.2112891 -0.2722409
15 -0.0522528 0.0907230 -0.0833265 0.1444960 0.1635490 -0.2841377 0.0098032 -0.0170642 0.2468755 -0.4286337
16 -0.0160459 0.0113938 -0.3869096 0.2753146 -0.3110985 0.2214831 -0.0852965 0.0607086 0.0758111 -0.0538314
17 0.0753920 -0.0294484 -0.0043170 0.0016862 -0.0197322 0.0077074 -0.0679076 0.0265245 -0.0154151 0.0060212
18 0.0458969 -0.0566433 0.0137151 -0.0169263 0.0043307 -0.0053446 0.0509559 -0.0628862 -0.0093844 0.0115817
19 -0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
20 0.0000001 -0.0000002 -0.1521812 0.3326391 0.1521812 -0.3326391 -0.0000000 0.0000000 -0.1521792 0.3326347
21 0.0002321 -0.0005562 0.1746142 -0.4184644 0.1776027 -0.4256265 -0.0157926 0.0378470 0.0029886 -0.0071622
22 0.0381021 -0.0151667 -0.2515530 0.1001313 0.2390641 -0.0951602 0.0005600 -0.0002229 0.4906235 -0.1952940
23 -0.0313632 -0.0055780 -0.0169959 -0.0030228 -0.0160758 -0.0028591 -0.6508423 -0.1157539 0.0009201 0.0001636
24 0.1519296 0.6433599 0.0020426 0.0086496 -0.0024146 -0.0102249 -0.0073213 -0.0310027 -0.0044572 -0.0188745
25 -0.0000000 0.0000000 0.0002408 0.0726069 -0.0002408 -0.0726069 0.0000000 -0.0000000 0.0002408 0.0726069
26 -0.0000026 -0.0000024 0.0446110 0.0418946 0.0447758 0.0420495 0.0008097 0.0007604 0.0001648 0.0001549
27 0.0007733 0.0007974 0.0247791 0.0255529 -0.0245064 -0.0252718 0.0000025 0.0000025 -0.0492855 -0.0508247
28 0.0024849 0.0003695 -0.0517415 -0.0076965 -0.0574603 -0.0085469 -0.0273950 -0.0040749 -0.0057188 -0.0008504
29 0.0268586 0.0067605 0.0357622 0.0090017 -0.0260511 -0.0065570 0.0024362 0.0006133 -0.0618133 -0.0155587
30 -0.0000001 0.0000001 -0.0820222 0.0635386 0.0820219 -0.0635388 -0.0000001 0.0000001 -0.0820216 0.0635382
31 -0.0000016 0.0000019 -0.0405072 -0.0559369 0.0405032 0.0559370 -0.0000010 0.0000002 -0.0405001 -0.0559427
32 0.0133755 0.0142384 0.0142337 -0.0708539 -0.0160971 -0.1031382 -0.0004727 -0.0443005 -0.0303250 -0.0322871
k-point: 27 spin: 1
band n= 1 lm= dz2 n= 1 lm= dxz n= 1 lm= dyz n= 1 lm= dx2-y2 n= 1 lm= dxy
1 -0.0000010 -0.0000008 -0.0160998 -0.0122737 -0.0161000 -0.0122738 -0.0000004 -0.0000003 -0.0161003 -0.0122740
2 -0.0075954 -0.0008693 0.0101398 0.0011603 -0.0081586 -0.0009335 -0.0405154 -0.0046361 -0.0019802 -0.0002266
3 -0.0277354 0.0298954 0.0024423 -0.0026325 0.0047906 -0.0051637 0.0051994 -0.0056046 -0.0072317 0.0077949
4 0.0000000 -0.0000001 0.1239800 0.1230727 0.1239800 0.1230727 0.0000000 0.0000000 0.1239800 0.1230726
5 -0.0000000 -0.0000000 -0.0831865 -0.0625292 -0.0831865 -0.0625292 0.0000000 0.0000000 -0.0831865 -0.0625292
6 0.2814453 -0.2241092 -0.0211445 0.0168364 -0.0444686 0.0354100 -0.0577628 0.0459979 0.0656131 -0.0522464
7 -0.0326790 0.0662150 0.0359538 -0.0728551 -0.0283354 0.0574184 -0.1592138 0.3226257 -0.0076184 0.0154367
8 -0.0174318 0.0454172 -0.0312500 0.0813709 -0.0406539 0.1059686 0.0013163 -0.0034429 0.0719039 -0.1873395
9 0.0035504 -0.0009905 0.1746499 -0.0489598 -0.1600052 0.0448743 0.0468412 -0.0131338 -0.0146447 0.0040855
10 -0.0000000 -0.0000000 -0.0765179 -0.0019803 -0.0765179 -0.0019803 -0.0000000 -0.0000000 -0.0765179 -0.0019803
11 0.0000001 0.0000000 -0.1913920 -0.0257530 -0.1913920 -0.0257530 -0.0000000 -0.0000000 -0.1913920 -0.0257530
12 -0.1149507 -0.1226732 0.0325665 0.0347542 -0.0459177 -0.0490024 0.3901350 0.4163429 0.0133511 0.0142481
13 0.5559247 0.1284306 0.0487605 0.0112647 0.0158085 0.0036521 0.1638000 0.0378409 -0.0645688 -0.0149168
14 0.0000001 0.0000000 -0.3319918 -0.0924100 -0.3319918 -0.0924100 -0.0000000 -0.0000000 -0.3319918 -0.0924100
15 -0.0902642 0.0565745 0.2127096 -0.1333788 0.2137561 -0.1339152 0.0001279 -0.0000656 -0.4264657 0.2672940
16 -0.0001437 -0.0000030 0.4337315 0.0464891 -0.4330527 -0.0464750 -0.1059209 -0.0113602 -0.0006788 -0.0000140
17 0.0014560 0.0091010 0.0028887 0.0180478 -0.0031864 -0.0199086 -0.0171543 -0.1071772 0.0002977 0.0018608
18 0.1075346 0.0147484 -0.0126105 -0.0017294 -0.0093767 -0.0012861 0.0091313 0.0012517 0.0219872 0.0030155
19 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000
20 -0.0000003 0.0000000 -0.3644791 0.0310293 -0.3644792 0.0310293 0.0000000 -0.0000000 -0.3644743 0.0310289
21 -0.0003610 -0.0001685 0.4121180 0.1923052 -0.4167665 -0.1944743 0.0371652 0.0173423 0.0046487 0.0021692
22 -0.0325343 0.0249704 -0.2129861 0.1634692 -0.2059377 0.1580595 -0.0003160 0.0002426 0.4189292 -0.3215328
23 0.0078536 0.0307377 -0.0042730 -0.0167237 0.0040425 0.0158219 0.1636465 0.6404863 0.0002304 0.0009018
24 -0.6335228 0.1888169 0.0085205 -0.0025395 0.0100654 -0.0029999 0.0304035 -0.0090615 -0.0185859 0.0055394
25 0.0000000 0.0000000 -0.0465432 -0.0557274 -0.0465432 -0.0557274 -0.0000000 -0.0000000 -0.0465432 -0.0557274
26 -0.0000041 -0.0000044 0.0419175 0.0450068 -0.0416555 -0.0447255 -0.0007570 -0.0008128 -0.0002621 -0.0002813
27 0.0006143 -0.0009254 -0.0193933 0.0292141 -0.0197617 0.0297689 -0.0000033 0.0000050 0.0391549 -0.0589831
28 0.0005088 -0.0004181 0.0422256 -0.0347011 -0.0433965 0.0356632 -0.0214796 0.0176520 0.0011709 -0.0009621
29 -0.0247339 -0.0126965 0.0296293 0.0152094 0.0272940 0.0140108 -0.0005858 -0.0003007 -0.0569233 -0.0292202
30 0.0000002 0.0000003 -0.0299298 -0.0993439 -0.0299292 -0.0993424 0.0000003 0.0000004 -0.0299296 -0.0993417
31 0.0000022 -0.0000013 -0.0604489 -0.0334085 -0.0604392 -0.0334177 0.0000025 -0.0000025 -0.0604359 -0.0334172
32 -0.0305247 0.0239209 -0.0001283 0.0179839 0.0693393 -0.0722246 0.0176880 -0.0229697 -0.0692146 0.0542397
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