mirror of
https://github.com/triqs/dft_tools
synced 2024-11-05 13:43:49 +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
219 lines
2.9 KiB
Plaintext
219 lines
2.9 KiB
Plaintext
nq = 1
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ispin = 1
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nelect = 11
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nktot = 10
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nband = 9
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kpts:
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[[ 0. 0. 0. ]
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[ 0.2 0. 0. ]
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[ 0.4 0. 0. ]
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[ 0.2 0.2 0. ]
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[ 0.4 0.2 -0. ]
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[ 0.2 0.2 0.2]
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[-0.2 0.2 0.2]
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[-0.4 0.4 0.2]
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[-0.4 -0.4 0.2]
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[-0.4 0.4 0.4]]
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kwghts:
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[ 0.008 0.096 0.096 0.192 0.192 0.064 0.048 0.192 0.064 0.048]
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eigs:
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[[[-30.901243]
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[-30.901242]
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[-30.901242]
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[ -0.812822]
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[ 6.116281]
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[ 6.116282]
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[ 6.116282]
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[ 8.139559]
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[ 8.139559]]
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[[-31.244548]
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[-31.006017]
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[-30.904003]
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[ 0.680258]
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[ 5.527848]
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[ 5.837887]
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[ 7.226963]
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[ 7.781889]
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[ 8.207361]]
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[[-31.771778]
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[-31.171899]
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[-30.908401]
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[ 2.486834]
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[ 4.687631]
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[ 6.633241]
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[ 8.121131]
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[ 8.44499 ]
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[ 9.443636]]
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[[-31.593915]
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[-31.15686 ]
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[-30.976267]
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[ 2.768444]
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[ 4.858815]
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[ 5.229541]
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[ 7.709737]
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[ 8.541449]
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[ 9.49098 ]]
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[[-31.739891]
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[-31.3374 ]
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[-30.997116]
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[ 3.394894]
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[ 4.629829]
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[ 5.695587]
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[ 8.098534]
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[ 8.743598]
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[ 12.244586]]
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[[-31.617656]
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[-31.22015 ]
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[-31.22015 ]
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[ 4.450254]
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[ 4.450254]
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[ 4.634359]
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[ 8.491526]
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[ 8.491526]
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[ 12.97366 ]]
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[[-31.296977]
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[-31.117861]
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[-31.117861]
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[ 1.92789 ]
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[ 5.995969]
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[ 6.272225]
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[ 6.272226]
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[ 7.198547]
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[ 8.910235]]
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[[-31.682485]
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[-31.294549]
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[-31.142973]
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[ 3.381464]
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[ 4.651227]
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[ 5.929509]
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[ 7.231965]
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[ 9.259558]
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[ 10.660847]]
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[[-31.58536 ]
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[-31.585359]
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[-31.18882 ]
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[ 3.846295]
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[ 3.846295]
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[ 5.810197]
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[ 8.723375]
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[ 8.723376]
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[ 15.381038]]
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[[-31.554619]
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[-31.488158]
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[-31.488158]
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[ 3.090314]
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[ 3.105025]
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[ 8.500437]
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[ 8.500437]
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[ 9.144518]
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[ 13.491662]]]
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ferw:
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[[[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 0.307472]
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[ 0.000314]
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[ 0. ]
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[ 0. ]
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[ 0. ]]
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[[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 0.997357]
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[ 0.407717]
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[ 0. ]
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[ 0. ]
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[ 0. ]]
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[[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 1.003771]
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[-0.148217]
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[ 0. ]
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[ 0. ]
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[ 0. ]]
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[[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 1.008186]
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[ 1.085485]
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[ 0. ]
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[ 0. ]
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[ 0. ]]
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[[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 1.000179]
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[ 0.810394]
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[ 0. ]
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[ 0. ]
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[ 0. ]]
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[[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 1.062133]
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[ 0. ]
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[ 0. ]
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[ 0. ]]
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[[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 0.879283]
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[-0.010798]
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[ 0. ]
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[ 0. ]
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[ 0. ]]
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[[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 1.002211]
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[ 0.183505]
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[ 0. ]
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[ 0. ]
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[ 0. ]]
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[[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 1.000298]
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[ 0.324984]
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[ 0. ]
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[ 0. ]
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[ 0. ]]
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[[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 1. ]
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[ 1.000861]
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[-0.068292]
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[ 0. ]
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[ 0. ]
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[ 0. ]]]
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