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b355173cf1
dft_tools/test/python/plovasp/converter/lunio3/LOCPROJ
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

40811 lines
1.8 MiB
Raw Blame History

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7 -0.0202817786 0.0004668279
8 -0.0238763409 0.0039572354
9 0.0011083554 -0.0008657148
10 0.0271631510 -0.0021860442
11 0.0298476702 -0.0056064822
12 0.0015019428 -0.0006417055
13 -0.0129397327 -0.0005523834
14 0.0027161542 0.0002542148
15 -0.0020290598 -0.0001827323
16 -0.0029227420 -0.0101310218
17 -0.0036429297 -0.0276870844
18 -0.0090986222 -0.0602737200
19 0.0002681635 0.0022835208
20 -0.0050750102 -0.0445778067
orbital 1 18 98 10.7614599258 0.0000000000
1 0.0250706614 0.0113815684
2 -0.0085362143 -0.0019113014
3 -0.0080830797 -0.0068660950
4 -0.0014228289 0.0007411807
5 0.0008607231 0.0035039583
6 0.0068993435 -0.0113982866
7 -0.0131658480 0.0363724231
8 0.0104107842 -0.0485938424
9 -0.0019225747 -0.0079573452
10 0.0108553898 -0.0343700448
11 -0.0142498187 0.0438072235
12 0.0038361933 -0.0207898001
13 -0.0111101290 0.0281149930
14 0.0082211568 -0.0274510325
15 -0.0085848009 0.0273209598
16 -0.0053974971 0.0006432124
17 0.0147111644 0.0027837920
18 -0.0228297729 -0.0049369258
19 -0.0042972663 -0.0019840583
20 0.0129606317 -0.0008543849
orbital 1 18 99 11.0005893567 0.0000000000
1 -0.0055248055 -0.0021473370
2 -0.0002998951 0.0098092964
3 0.0039827400 -0.0235199254
4 -0.0006424233 -0.0107193754
5 -0.0031693753 0.0099045156
6 0.0290204214 -0.0046388205
7 -0.0120177420 0.0006990303
8 -0.0067525799 -0.0002486036
9 -0.0120357158 -0.0028055643
10 -0.0051483469 0.0053378093
11 -0.0082684781 -0.0026048110
12 -0.0184867572 0.0091230987
13 -0.0260555428 0.0072201315
14 0.0125593725 -0.0027409416
15 -0.0037696884 -0.0044583662
16 -0.0038438029 0.0036487009
17 -0.0005570494 0.0062896592
18 0.0097040674 0.0180425702
19 -0.0039051753 -0.0107770922
20 -0.0006898458 -0.0068505060
orbital 1 18 100 11.1454350771 0.0000000000
1 -0.0119774064 -0.0104958684
2 0.0097581609 0.0072349769
3 -0.0114768330 -0.0189624673
4 -0.0111665479 -0.0122312322
5 -0.0050201748 -0.0053201818
6 0.0029477125 0.0091189236
7 -0.0024458792 -0.0025508477
8 -0.0118434011 0.0128060020
9 -0.0084059990 0.0079720443
10 0.0109796737 -0.0097090011
11 -0.0049151246 -0.0022940235
12 0.0002292393 -0.0037180829
13 0.0135524496 -0.0207745974
14 0.0027095816 0.0030897924
15 -0.0024958628 -0.0020549705
16 0.0204958759 0.0159061453
17 0.0109856848 0.0140202743
18 -0.0178256017 -0.0175623617
19 0.0122234260 0.0088668817
20 0.0075461282 0.0053047663
orbital 1 18 101 11.5635559826 0.0000000000
1 0.0058355019 0.0136872826
2 0.0082258490 0.0079951705
3 -0.0013970782 -0.0122709700
4 -0.0074535609 -0.0082115124
5 0.0090117513 0.0137553551
6 0.0212003035 -0.0076142800
7 -0.0049169555 0.0059595928
8 0.0019786839 -0.0004524447
9 -0.0254765953 0.0203781858
10 -0.0100906204 0.0044495904
11 0.0077028122 -0.0141239905
12 0.0271584742 -0.0174390879
13 0.0145458765 -0.0080740105
14 -0.0046593596 0.0054331400
15 -0.0380427379 0.0191016709
16 0.0069695335 -0.0059392446
17 -0.0088798020 -0.0171247316
18 0.0129273415 0.0125311598
19 -0.0059182636 -0.0134754397
20 -0.0041649118 -0.0156509266
orbital 1 18 102 11.7479557390 0.0000000000
1 0.0048447166 -0.0052233971
2 -0.0196540409 -0.0263879619
3 0.0015819573 0.0128414866
4 0.0069665938 0.0114236472
5 -0.0205983901 -0.0399100423
6 0.0022733617 -0.0011445645
7 -0.0119978578 0.0074207555
8 -0.0207638034 0.0134520573
9 -0.0167084388 0.0111404518
10 0.0055327623 -0.0077361665
11 -0.0165823246 0.0101319783
12 0.0060786387 -0.0109794580
13 0.0178479401 -0.0088829997
14 -0.0023526652 0.0048114245
15 -0.0154421192 0.0151197600
16 0.0044706808 0.0136092942
17 0.0077273454 -0.0009089368
18 0.0038017453 0.0057520552
19 0.0167082852 0.0180116614
20 -0.0047757838 -0.0133698749
orbital 1 18 103 12.1506843356 0.0000000000
1 0.0013635977 -0.0134004379
2 -0.0072941806 0.0189910441
3 -0.0017187257 -0.0073838722
4 0.0042646284 -0.0064031177
5 -0.0015905339 0.0120623610
6 -0.0011975268 0.0005740849
7 -0.0237105043 -0.0041885910
8 -0.0009972257 0.0017110302
9 -0.0053523869 -0.0028632150
10 0.0207179178 0.0035559600
11 -0.0170546174 0.0125755869
12 -0.0140631048 0.0045945510
13 0.0183377071 -0.0054055881
14 0.0172898648 -0.0029333632
15 -0.0050607666 0.0003898076
16 0.0003465412 -0.0001040315
17 0.0034040234 -0.0147466619
18 0.0003108768 -0.0138874596
19 0.0013111969 -0.0037841029
20 0.0044494795 0.0018230400
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