mirror of
https://github.com/triqs/dft_tools
synced 2024-11-09 07:33:47 +01:00
11d394fd5b
* 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
145 lines
8.5 KiB
Plaintext
145 lines
8.5 KiB
Plaintext
13.605698
|
|
10
|
|
0
|
|
0
|
|
40.000000558793545
|
|
40.999999999899998
|
|
4
|
|
2 2 2 5
|
|
3 3 1 3
|
|
4 3 1 3
|
|
5 3 1 3
|
|
1
|
|
2 2 2 3 0 2
|
|
0.99999996577145822 0.0000000000000000 0.0000000000000000
|
|
0.0000000000000000 0.99999996577145822 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 0.99999996577145822
|
|
0.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
0.0000000000000000 0.0000000000000000 2.44921262381177494E-016
|
|
0.0000000000000000 2.44921262381177494E-016 0.0000000000000000
|
|
2 2 3
|
|
0.0000000000000000 0.0000000000000000 1.0000000000000000 0.0000000000000000 0.0000000000000000
|
|
0.70710676908493042 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.70710676908493042
|
|
-0.70710676908493042 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.70710676908493042
|
|
0.0000000000000000 0.70710676908493042 0.0000000000000000 -0.70710676908493042 0.0000000000000000
|
|
0.0000000000000000 0.70710676908493042 0.0000000000000000 0.70710676908493042 0.0000000000000000
|
|
-0.0000000000000000 -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 -0.0000000000000000
|
|
-0.0000000000000000 -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 -0.0000000000000000
|
|
-0.0000000000000000 -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 -0.0000000000000000
|
|
-0.0000000000000000 -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 -0.0000000000000000
|
|
-0.0000000000000000 -0.0000000000000000 -0.0000000000000000 -0.0000000000000000 -0.0000000000000000
|
|
5
|
|
4
|
|
4
|
|
3
|
|
3
|
|
3
|
|
3
|
|
3
|
|
3
|
|
3
|
|
-0.46708618649548778 0.19645730518187726 -0.63056665528388278 6.83053983665041654E-003 -9.08691151343342385E-003
|
|
0.33935797752807517 -0.32538794744732463 -0.35267852306925346 -3.23618480665549069E-003 -7.59881871370310900E-003
|
|
0.46708618649568096 0.64431539484614131 -0.14514631059489275 1.12847661308980683E-002 1.37196526338472175E-003
|
|
-0.33935797752757074 0.14273458662350322 -0.45813349010965299 4.96267764149193984E-003 -6.60202761075715308E-003
|
|
-0.46708618649618328 0.44785808966386337 0.48542034468820755 4.45422629424984794E-003 1.04588767768159212E-002
|
|
0.33935797752771030 0.46812253407111870 -0.10545496703983014 8.19886244814681947E-003 9.96791102947829641E-004
|
|
0.99826715704840852 5.88445536524223808E-002 -3.49963547724430057E-013 -4.08006961549745029E-015
|
|
-5.73331637397004314E-017 -2.22963225794033998E-016 6.67419027347909574E-016 -5.52608570410996464E-017
|
|
-4.16093832710137529E-002 0.70588146512886052 0.70589348533334861 -4.14051797814691258E-002
|
|
-2.37410433123357658E-016 -1.15179437842109803E-016 5.46535311198398768E-017 1.62250970413085672E-018
|
|
4.16093832710091732E-002 -0.70588146512038852 0.70589348534182028 -4.14051797814873335E-002
|
|
-4.60501593104564975E-017 2.25474017253259800E-016 -2.24885400355293418E-016 -1.23616057093388723E-017
|
|
-0.80901699302050045 5.28329945561139539E-015 -1.00485967602252993E-014 3.28854063015805595E-016
|
|
-2.41765092694703728E-015 0.41562693759835523 0.41562693091774439 -1.14174156173996546E-015
|
|
-1.07540656458753083E-014 -0.57206140619004631 0.57206139701899683 1.67465711372787897E-014
|
|
0.58778524906798113 -3.70392842145962037E-015 7.30564534122176327E-015 -3.94624875618954910E-016
|
|
-3.46340437064908524E-015 0.57206140619033075 0.57206139701871328 -1.53174293258064799E-015
|
|
7.90499832123160669E-015 0.41562693759814934 -0.41562693091795117 -1.20899404781238648E-014
|
|
-0.57178804263232708 -0.57206141562539525 -1.76831731114629846E-002
|
|
-0.41542832776788530 0.41562694478460188 -1.28475772191668849E-002
|
|
2.50077774151022392E-002 3.10030734639631734E-014 -0.80863039610344722
|
|
0.41542832776748106 0.41562694478500528 1.28475772191862844E-002
|
|
-0.57178804263288330 0.57206141562483992 -1.76831731114364156E-002
|
|
-1.81692137263105395E-002 -2.24502870808414751E-014 0.58750436871445022
|
|
-0.30901699755010820 8.30685616456098959E-015 1.13094225530553555E-014
|
|
2.77559360298106587E-014 0.94947206837583287 5.48754814934267268E-002
|
|
1.06369999682261657E-014 -1.78301216293698939E-002 0.30850216700265437
|
|
0.95105652571985522 -2.58598085453039374E-014 -3.45268162554044509E-014
|
|
9.10854694143261225E-015 0.30850217616971171 1.78301247853450730E-002
|
|
-3.30338201117143659E-014 5.48754717811704498E-002 -0.94947204014807729
|
|
-1.48156062447880746E-003 0.30901343690548655 4.10927180414781041E-015
|
|
0.95104556712349397 4.55977474133240947E-003 -5.97388470915485219E-015
|
|
-1.75496203951254199E-015 4.25836636595950224E-015 -0.30901699312287373
|
|
-4.55977474133809502E-003 0.95104556712349708 1.29149252058973871E-014
|
|
-0.30901343690548577 -1.48156062447705691E-003 2.19628991981426472E-015
|
|
-6.18552465852348384E-015 1.28342536232335992E-014 -0.95105651199665908
|
|
0.17841104221945517 0.24977702070023830 3.56713339103273616E-002
|
|
0.54909272726567093 -0.47944397783425541 0.61085117483420970
|
|
-0.17841104221968385 9.39962289969131642E-002 0.23414891216298114
|
|
-0.54909272726562619 -0.76873462425507377 -0.10978507707937714
|
|
0.17841104221946952 -0.15578079170319165 0.19847757825293733
|
|
0.54909272726632985 -0.28929064642040853 -0.72063625191271308
|
|
-0.30901699537826771 -2.11675140892306026E-014 3.44721631930676906E-015
|
|
-5.37370006947479601E-014 0.67249851215815792 -0.67249852437822588
|
|
-1.26814506226421840E-014 0.21850801238703932 0.21850801635742351
|
|
-0.95105651898278010 -6.54767957184185343E-014 1.05752817797426024E-014
|
|
1.75281540921277077E-014 -0.21850801238656717 0.21850801635789530
|
|
-3.87720729467512397E-014 0.67249851215961043 0.67249852437677304
|
|
7.19230203862877421E-002 0.80581361060730794 1.37190868566293966E-015
|
|
0.58545785368647119 -5.22551326903864244E-002 8.46043775456040912E-015
|
|
-1.17881563119053437E-014 -3.96851412450703462E-016 0.80901698213359652
|
|
5.22551326903867436E-002 0.58545785368647141 1.07178199520420086E-015
|
|
-0.80581361060730761 7.19230203862874784E-002 -1.18435083685779214E-014
|
|
-8.70172955532340337E-015 -2.00759389631078690E-016 0.58778523914547964
|
|
-0.76240262055144414 0.60075375721974744 -0.24049351322467949
|
|
8.00999090849681899E-017 -5.62259099552636245E-017 2.83358748161481193E-017
|
|
-0.38253927615517225 -0.11866388983419603 0.91628737085512313
|
|
-2.63580298927137477E-017 -1.00122764526663028E-016 1.81720663439987169E-017
|
|
0.52192519475061538 0.79057812199445354 0.32028157400755408
|
|
-7.72358669497583500E-019 -1.16991835722606990E-018 -4.73961120967276270E-019
|
|
0.12800000607967377
|
|
0.38400000333786011
|
|
0.19200000166893005
|
|
0.38400000333786011
|
|
0.38400000333786011
|
|
9.60000008344650269E-002
|
|
0.12800000607967377
|
|
0.19200000166893005
|
|
9.60000008344650269E-002
|
|
1.60000007599592209E-002
|
|
-4.74549500865790730E-002
|
|
-4.11531615285409824E-002
|
|
-4.11531615285409824E-002
|
|
0.12907948625126198
|
|
0.12907948625126198
|
|
-3.93779894118470031E-002
|
|
2.74007323726870311E-002
|
|
2.82756371285759478E-002
|
|
0.12939984622214795
|
|
-3.65958535778190264E-002
|
|
6.68520221825620320E-002
|
|
6.85164156244559841E-002
|
|
0.12896064023265197
|
|
2.57618807855359844E-002
|
|
3.43283643776219893E-002
|
|
5.13251111589240194E-002
|
|
3.17279643821369861E-002
|
|
6.86994690914339845E-002
|
|
7.79247028501099948E-002
|
|
6.95685007827629986E-002
|
|
6.95685007827629986E-002
|
|
9.40738009384869400E-002
|
|
5.71698495686069341E-002
|
|
6.18165727833269729E-002
|
|
6.18165727833269729E-002
|
|
6.56165915190369819E-002
|
|
8.52776906906369536E-002
|
|
8.74546342278249567E-002
|
|
9.18198298086789766E-002
|
|
9.18198298086789766E-002
|
|
0.10357757356761899
|
|
0.11030741646618503
|
|
0.11030741646618503
|
|
0.11030741646622499
|