diff --git a/tests/KKRhost/test_inputs/test_12.1/ref/qdos.001.1.dat b/tests/KKRhost/test_inputs/test_12.1/ref/qdos.001.1.dat new file mode 100644 index 0000000000000000000000000000000000000000..672a7820f41379087d51327fdff98fc9d0f972a1 --- /dev/null +++ b/tests/KKRhost/test_inputs/test_12.1/ref/qdos.001.1.dat @@ -0,0 +1,33 @@ +# serial: JuKKR_v3.1-2090-g70a77d11_intel-debug_20220704161619 +# ISPIN= 1 iat 1 +# Re(E) k_x k_y k_z DEN_tot DEN_s,p,...,ns + 0.60000000 0.00000000 0.00000000 0.00000000 0.89751481E-02 0.55871892E-02 0.17797884E-02 0.14743038E-02 0.13386672E-03 + 0.60000000 0.01010100 0.00000000 0.00000000 0.89853558E-02 0.55933281E-02 0.17810837E-02 0.14769307E-02 0.13401335E-03 + 0.60000000 0.02020200 0.00000000 0.00000000 0.90160603E-02 0.56117091E-02 0.17850578E-02 0.14848459E-02 0.13444749E-03 + 0.60000000 0.03030300 0.00000000 0.00000000 0.90674713E-02 0.56422317E-02 0.17919467E-02 0.14981379E-02 0.13515496E-03 + 0.60000000 0.04040400 0.00000000 0.00000000 0.91398553E-02 0.56847475E-02 0.18020712E-02 0.15169168E-02 0.13611977E-03 + 0.60000000 0.05050500 0.00000000 0.00000000 0.92334809E-02 0.57390808E-02 0.18157876E-02 0.15412839E-02 0.13732865E-03 + 0.60000000 0.06060600 0.00000000 0.00000000 0.93486132E-02 0.58050528E-02 0.18334745E-02 0.15713145E-02 0.13877138E-03 + 0.60000000 0.07070700 0.00000000 0.00000000 0.94855508E-02 0.58825125E-02 0.18555481E-02 0.16070524E-02 0.14043777E-03 + 0.60000000 0.08080800 0.00000000 0.00000000 0.96446906E-02 0.59713790E-02 0.18824895E-02 0.16485084E-02 0.14231367E-03 + 0.60000000 0.09090900 0.00000000 0.00000000 0.98266107E-02 0.60717003E-02 0.19148725E-02 0.16956604E-02 0.14437747E-03 + 0.75000000 0.00000000 0.00000000 0.00000000 0.14354132E+00 0.63942222E-01 0.48676959E-01 0.32845484E-01 -0.19233440E-02 + 0.75000000 0.01010100 0.00000000 0.00000000 0.14329416E+00 0.64346446E-01 0.48251024E-01 0.32587111E-01 -0.18904210E-02 + 0.75000000 0.02020200 0.00000000 0.00000000 0.14277412E+00 0.65605838E-01 0.47094724E-01 0.31870991E-01 -0.17974313E-02 + 0.75000000 0.03030300 0.00000000 0.00000000 0.14258686E+00 0.67867047E-01 0.45526601E-01 0.30852269E-01 -0.16590584E-02 + 0.75000000 0.04040400 0.00000000 0.00000000 0.14359628E+00 0.71399273E-01 0.43957723E-01 0.29732011E-01 -0.14927277E-02 + 0.75000000 0.05050500 0.00000000 0.00000000 0.14683846E+00 0.76643749E-01 0.42797001E-01 0.28710245E-01 -0.13125334E-02 + 0.75000000 0.06060600 0.00000000 0.00000000 0.15356762E+00 0.84313487E-01 0.42414792E-01 0.27964847E-01 -0.11255040E-02 + 0.75000000 0.07070700 0.00000000 0.00000000 0.16550183E+00 0.95594527E-01 0.43175835E-01 0.27661353E-01 -0.92987970E-03 + 0.75000000 0.08080800 0.00000000 0.00000000 0.18538990E+00 0.11257027E+00 0.45540774E-01 0.27992061E-01 -0.71320734E-03 + 0.75000000 0.09090900 0.00000000 0.00000000 0.21826773E+00 0.13918958E+00 0.50269301E-01 0.29255353E-01 -0.44649822E-03 + 0.90000000 0.00000000 0.00000000 0.00000000 0.13174550E-01 0.10290055E-01 0.12070494E-02 0.15185310E-02 0.15891445E-03 + 0.90000000 0.01010100 0.00000000 0.00000000 0.13131080E-01 0.10246576E-01 0.12103255E-02 0.15159324E-02 0.15824619E-03 + 0.90000000 0.02020200 0.00000000 0.00000000 0.13003121E-01 0.10118571E-01 0.12200104E-02 0.15082666E-02 0.15627217E-03 + 0.90000000 0.03030300 0.00000000 0.00000000 0.12797734E-01 0.99130474E-02 0.12356954E-02 0.14959104E-02 0.15308098E-03 + 0.90000000 0.04040400 0.00000000 0.00000000 0.12525795E-01 0.96407720E-02 0.12567634E-02 0.14794510E-02 0.14880888E-03 + 0.90000000 0.05050500 0.00000000 0.00000000 0.12200831E-01 0.93151019E-02 0.12824720E-02 0.14596320E-02 0.14362513E-03 + 0.90000000 0.06060600 0.00000000 0.00000000 0.11837723E-01 0.89506702E-02 0.13120453E-02 0.14372916E-02 0.13771545E-03 + 0.90000000 0.07070700 0.00000000 0.00000000 0.11451472E-01 0.85621427E-02 0.13447609E-02 0.14133017E-02 0.13126640E-03 + 0.90000000 0.08080800 0.00000000 0.00000000 0.11056192E-01 0.81632044E-02 0.13800202E-02 0.13885147E-02 0.12445254E-03 + 0.90000000 0.09090900 0.00000000 0.00000000 0.10664408E-01 0.77658601E-02 0.14173970E-02 0.13637233E-02 0.11742751E-03 diff --git a/tests/KKRhost/test_inputs/test_12.1/ref/qdos.001.2.dat b/tests/KKRhost/test_inputs/test_12.1/ref/qdos.001.2.dat new file mode 100644 index 0000000000000000000000000000000000000000..92891ad239bdc24a44e9eaa0ce90829b71a75023 --- /dev/null +++ b/tests/KKRhost/test_inputs/test_12.1/ref/qdos.001.2.dat @@ -0,0 +1,33 @@ +# serial: JuKKR_v3.1-2090-g70a77d11_intel-debug_20220704161619 +# ISPIN= 2 iat 1 +# Re(E) k_x k_y k_z DEN_tot DEN_s,p,...,ns + 0.60000000 0.00000000 0.00000000 0.00000000 0.62088680E+00 0.52975735E+00 0.68324012E-01 0.19367129E-01 0.34383162E-02 + 0.60000000 0.01010100 0.00000000 0.00000000 0.60242315E+00 0.51378236E+00 0.66491004E-01 0.18826668E-01 0.33231177E-02 + 0.60000000 0.02020200 0.00000000 0.00000000 0.55181757E+00 0.47001014E+00 0.61453155E-01 0.17345949E-01 0.30083279E-02 + 0.60000000 0.03030300 0.00000000 0.00000000 0.48087447E+00 0.40868115E+00 0.54351857E-01 0.15271788E-01 0.25696802E-02 + 0.60000000 0.04040400 0.00000000 0.00000000 0.40292080E+00 0.34134824E+00 0.46485241E-01 0.12995301E-01 0.20920246E-02 + 0.60000000 0.05050500 0.00000000 0.00000000 0.32832127E+00 0.27698404E+00 0.38876765E-01 0.10820061E-01 0.16403992E-02 + 0.60000000 0.06060600 0.00000000 0.00000000 0.26292009E+00 0.22063364E+00 0.32119505E-01 0.89165736E-02 0.12503739E-02 + 0.60000000 0.07070700 0.00000000 0.00000000 0.20873038E+00 0.17401900E+00 0.26435530E-01 0.73428844E-02 0.93296814E-03 + 0.60000000 0.08080800 0.00000000 0.00000000 0.16539393E+00 0.13680985E+00 0.21812024E-01 0.60876952E-02 0.68436020E-03 + 0.60000000 0.09090900 0.00000000 0.00000000 0.13145466E+00 0.10772987E+00 0.18122775E-01 0.51078396E-02 0.49417300E-03 + 0.75000000 0.00000000 0.00000000 0.00000000 0.68166913E-02 0.48977019E-02 0.10022078E-02 0.83604340E-03 0.80738118E-04 + 0.75000000 0.01010100 0.00000000 0.00000000 0.68157803E-02 0.48953979E-02 0.10043701E-02 0.83549937E-03 0.80512966E-04 + 0.75000000 0.02020200 0.00000000 0.00000000 0.68140398E-02 0.48893172E-02 0.10108718E-02 0.83399113E-03 0.79859692E-04 + 0.75000000 0.03030300 0.00000000 0.00000000 0.68141431E-02 0.48816947E-02 0.10217662E-02 0.83184585E-03 0.78836381E-04 + 0.75000000 0.04040400 0.00000000 0.00000000 0.68197452E-02 0.48755699E-02 0.10371659E-02 0.82949194E-03 0.77517457E-04 + 0.75000000 0.05050500 0.00000000 0.00000000 0.68348244E-02 0.48742172E-02 0.10572701E-02 0.82736225E-03 0.75974787E-04 + 0.75000000 0.06060600 0.00000000 0.00000000 0.68633697E-02 0.48808615E-02 0.10823949E-02 0.82584584E-03 0.74267427E-04 + 0.75000000 0.07070700 0.00000000 0.00000000 0.69094567E-02 0.48987116E-02 0.11130115E-02 0.82529300E-03 0.72440594E-04 + 0.75000000 0.08080800 0.00000000 0.00000000 0.69776203E-02 0.49312271E-02 0.11498049E-02 0.82605795E-03 0.70530311E-04 + 0.75000000 0.09090900 0.00000000 0.00000000 0.70734702E-02 0.49825575E-02 0.11937738E-02 0.82856857E-03 0.68570341E-04 + 0.90000000 0.00000000 0.00000000 0.00000000 0.69669282E-01 0.61246151E-01 0.15615591E-02 0.58715946E-02 0.98997755E-03 + 0.90000000 0.01010100 0.00000000 0.00000000 0.68982467E-01 0.60608824E-01 0.15737921E-02 0.58198892E-02 0.97996104E-03 + 0.90000000 0.02020200 0.00000000 0.00000000 0.66985022E-01 0.58755771E-01 0.16089779E-02 0.56694446E-02 0.95082879E-03 + 0.90000000 0.03030300 0.00000000 0.00000000 0.63853518E-01 0.55852079E-01 0.16629246E-02 0.54333630E-02 0.90515092E-03 + 0.90000000 0.04040400 0.00000000 0.00000000 0.59844924E-01 0.52137838E-01 0.17296815E-02 0.51307379E-02 0.84666568E-03 + 0.90000000 0.05050500 0.00000000 0.00000000 0.55253087E-01 0.47887273E-01 0.18027193E-02 0.47834503E-02 0.77964391E-03 + 0.90000000 0.06060600 0.00000000 0.00000000 0.50366749E-01 0.43369378E-01 0.18760234E-02 0.44130706E-02 0.70827660E-03 + 0.90000000 0.07070700 0.00000000 0.00000000 0.45437934E-01 0.38818347E-01 0.19448560E-02 0.40385159E-02 0.63621484E-03 + 0.90000000 0.08080800 0.00000000 0.00000000 0.40664372E-01 0.34417220E-01 0.20061033E-02 0.36747341E-02 0.56631502E-03 + 0.90000000 0.09090900 0.00000000 0.00000000 0.36184922E-01 0.30293740E-01 0.20582632E-02 0.33323451E-02 0.50057413E-03 diff --git a/tests/KKRhost/test_inputs/test_12.1/ref/qdos.002.1.dat b/tests/KKRhost/test_inputs/test_12.1/ref/qdos.002.1.dat new file mode 100644 index 0000000000000000000000000000000000000000..cf120d36dc2e0b387ecf684e226914e9631e3dd5 --- /dev/null +++ b/tests/KKRhost/test_inputs/test_12.1/ref/qdos.002.1.dat @@ -0,0 +1,33 @@ +# serial: JuKKR_v3.1-2090-g70a77d11_intel-debug_20220704161619 +# ISPIN= 1 iat 2 +# Re(E) k_x k_y k_z DEN_tot DEN_s,p,...,ns + 0.60000000 0.00000000 0.00000000 0.00000000 -0.41487324E+00 0.34639963E-02 0.27801810E-02 -0.42156500E+00 0.44758681E-03 + 0.60000000 0.01010100 0.00000000 0.00000000 -0.41471640E+00 0.34694713E-02 0.27835009E-02 -0.42141640E+00 0.44703172E-03 + 0.60000000 0.02020200 0.00000000 0.00000000 -0.41424245E+00 0.34858069E-02 0.27937284E-02 -0.42096736E+00 0.44537587E-03 + 0.60000000 0.03030300 0.00000000 0.00000000 -0.41344302E+00 0.35127351E-02 0.28115666E-02 -0.42020998E+00 0.44265384E-03 + 0.60000000 0.04040400 0.00000000 0.00000000 -0.41230904E+00 0.35498092E-02 0.28379444E-02 -0.41913573E+00 0.43893829E-03 + 0.60000000 0.05050500 0.00000000 0.00000000 -0.41083423E+00 0.35963995E-02 0.28738555E-02 -0.41773884E+00 0.43434887E-03 + 0.60000000 0.06060600 0.00000000 0.00000000 -0.40901645E+00 0.36516850E-02 0.29203296E-02 -0.41601752E+00 0.42905175E-03 + 0.60000000 0.07070700 0.00000000 0.00000000 -0.40685721E+00 0.37146447E-02 0.29785072E-02 -0.41397361E+00 0.42325181E-03 + 0.60000000 0.08080800 0.00000000 0.00000000 -0.40436046E+00 0.37840522E-02 0.30497608E-02 -0.41161146E+00 0.41718143E-03 + 0.60000000 0.09090900 0.00000000 0.00000000 -0.40153133E+00 0.38584792E-02 0.31358226E-02 -0.40893672E+00 0.41108846E-03 + 0.75000000 0.00000000 0.00000000 0.00000000 0.35880866E+01 0.24481394E-01 0.61186823E-01 0.35062941E+01 -0.38756925E-02 + 0.75000000 0.01010100 0.00000000 0.00000000 0.35631402E+01 0.24722286E-01 0.60938110E-01 0.34813042E+01 -0.38243111E-02 + 0.75000000 0.02020200 0.00000000 0.00000000 0.34952596E+01 0.25465684E-01 0.60297176E-01 0.34131770E+01 -0.36802927E-02 + 0.75000000 0.03030300 0.00000000 0.00000000 0.34028684E+01 0.26777932E-01 0.59548653E-01 0.33200113E+01 -0.34694364E-02 + 0.75000000 0.04040400 0.00000000 0.00000000 0.33102049E+01 0.28784387E-01 0.59088353E-01 0.32255548E+01 -0.32226835E-02 + 0.75000000 0.05050500 0.00000000 0.00000000 0.32419931E+01 0.31695949E-01 0.59370029E-01 0.31538932E+01 -0.29660598E-02 + 0.75000000 0.06060600 0.00000000 0.00000000 0.32209861E+01 0.35859455E-01 0.60910051E-01 0.31269318E+01 -0.27152236E-02 + 0.75000000 0.07070700 0.00000000 0.00000000 0.32689378E+01 0.41857223E-01 0.64376127E-01 0.31651789E+01 -0.24744678E-02 + 0.75000000 0.08080800 0.00000000 0.00000000 0.34106243E+01 0.50715881E-01 0.70801957E-01 0.32913440E+01 -0.22374697E-02 + 0.75000000 0.09090900 0.00000000 0.00000000 0.36813209E+01 0.64381827E-01 0.82062703E-01 0.35368629E+01 -0.19864835E-02 + 0.90000000 0.00000000 0.00000000 0.00000000 -0.29255075E-01 0.16117758E-02 0.62281300E-02 -0.37148823E-01 0.53842498E-04 + 0.90000000 0.01010100 0.00000000 0.00000000 -0.29314464E-01 0.16103245E-02 0.61914931E-02 -0.37169964E-01 0.53682550E-04 + 0.90000000 0.02020200 0.00000000 0.00000000 -0.29489771E-01 0.16061271E-02 0.60835876E-02 -0.37232695E-01 0.53210126E-04 + 0.90000000 0.03030300 0.00000000 0.00000000 -0.29772696E-01 0.15996373E-02 0.59101968E-02 -0.37334976E-01 0.52446646E-04 + 0.90000000 0.04040400 0.00000000 0.00000000 -0.30150280E-01 0.15915606E-02 0.56802333E-02 -0.37473499E-01 0.51425184E-04 + 0.90000000 0.05050500 0.00000000 0.00000000 -0.30606048E-01 0.15827896E-02 0.54048026E-02 -0.37643827E-01 0.50187055E-04 + 0.90000000 0.06060600 0.00000000 0.00000000 -0.31121328E-01 0.15743305E-02 0.50961481E-02 -0.37840584E-01 0.48777974E-04 + 0.90000000 0.07070700 0.00000000 0.00000000 -0.31676542E-01 0.15672351E-02 0.47666465E-02 -0.38057668E-01 0.47244349E-04 + 0.90000000 0.08080800 0.00000000 0.00000000 -0.32252335E-01 0.15625445E-02 0.44279805E-02 -0.38288490E-01 0.45630215E-04 + 0.90000000 0.09090900 0.00000000 0.00000000 -0.32830429E-01 0.15612520E-02 0.40905584E-02 -0.38526215E-01 0.43975035E-04 diff --git a/tests/KKRhost/test_inputs/test_12.1/ref/qdos.002.2.dat b/tests/KKRhost/test_inputs/test_12.1/ref/qdos.002.2.dat new file mode 100644 index 0000000000000000000000000000000000000000..6e82ac237e48dee2adddee0d0179a61326097e72 --- /dev/null +++ b/tests/KKRhost/test_inputs/test_12.1/ref/qdos.002.2.dat @@ -0,0 +1,33 @@ +# serial: JuKKR_v3.1-2090-g70a77d11_intel-debug_20220704161619 +# ISPIN= 2 iat 2 +# Re(E) k_x k_y k_z DEN_tot DEN_s,p,...,ns + 0.60000000 0.00000000 0.00000000 0.00000000 0.10302097E+01 0.33806095E+00 0.22243710E+00 0.46965156E+00 0.60127114E-04 + 0.60000000 0.01010100 0.00000000 0.00000000 0.10046096E+01 0.32787946E+00 0.21599711E+00 0.46067598E+00 0.57089452E-04 + 0.60000000 0.02020200 0.00000000 0.00000000 0.93439043E+00 0.29998033E+00 0.19832636E+00 0.43603495E+00 0.48780981E-04 + 0.60000000 0.03030300 0.00000000 0.00000000 0.83579374E+00 0.26088725E+00 0.17349849E+00 0.40137081E+00 0.37184899E-04 + 0.60000000 0.04040400 0.00000000 0.00000000 0.72717606E+00 0.21796066E+00 0.14612603E+00 0.36306483E+00 0.24536393E-04 + 0.60000000 0.05050500 0.00000000 0.00000000 0.62284583E+00 0.17691824E+00 0.11981598E+00 0.32609904E+00 0.12567294E-04 + 0.60000000 0.06060600 0.00000000 0.00000000 0.53091320E+00 0.14097621E+00 0.96624943E-01 0.29330980E+00 0.22447552E-05 + 0.60000000 0.07070700 0.00000000 0.00000000 0.45422632E+00 0.11123387E+00 0.77286829E-01 0.26571173E+00 -0.61110453E-05 + 0.60000000 0.08080800 0.00000000 0.00000000 0.39236953E+00 0.87482762E-01 0.61709461E-01 0.24318988E+00 -0.12579685E-04 + 0.60000000 0.09090900 0.00000000 0.00000000 0.34340991E+00 0.68911261E-01 0.49411683E-01 0.22510439E+00 -0.17425089E-04 + 0.75000000 0.00000000 0.00000000 0.00000000 -0.12704281E-01 0.22494847E-02 0.57956463E-03 -0.15600079E-01 0.66748135E-04 + 0.75000000 0.01010100 0.00000000 0.00000000 -0.12711983E-01 0.22512250E-02 0.57903826E-03 -0.15608782E-01 0.66535252E-04 + 0.75000000 0.02020200 0.00000000 0.00000000 -0.12732006E-01 0.22568123E-02 0.57774049E-03 -0.15632489E-01 0.65930080E-04 + 0.75000000 0.03030300 0.00000000 0.00000000 -0.12756096E-01 0.22672288E-02 0.57647031E-03 -0.15664815E-01 0.65019318E-04 + 0.75000000 0.04040400 0.00000000 0.00000000 -0.12773098E-01 0.22838072E-02 0.57644013E-03 -0.15697256E-01 0.63911214E-04 + 0.75000000 0.05050500 0.00000000 0.00000000 -0.12771052E-01 0.23079847E-02 0.57917821E-03 -0.15720920E-01 0.62705295E-04 + 0.75000000 0.06060600 0.00000000 0.00000000 -0.12738082E-01 0.23411936E-02 0.58648810E-03 -0.15727240E-01 0.61476285E-04 + 0.75000000 0.07070700 0.00000000 0.00000000 -0.12661838E-01 0.23849070E-02 0.60048277E-03 -0.15707500E-01 0.60272739E-04 + 0.75000000 0.08080800 0.00000000 0.00000000 -0.12527621E-01 0.24408014E-02 0.62369671E-03 -0.15651244E-01 0.59123977E-04 + 0.75000000 0.09090900 0.00000000 0.00000000 -0.12314934E-01 0.25110180E-02 0.65929828E-03 -0.15543299E-01 0.58049018E-04 + 0.90000000 0.00000000 0.00000000 0.00000000 0.45325679E-01 0.25705593E-02 0.55373336E-01 -0.12920163E-01 0.30194715E-03 + 0.90000000 0.01010100 0.00000000 0.00000000 0.44657371E-01 0.25527703E-02 0.54790959E-01 -0.12985210E-01 0.29885140E-03 + 0.90000000 0.02020200 0.00000000 0.00000000 0.42712670E-01 0.25011104E-02 0.53097060E-01 -0.13175368E-01 0.28986780E-03 + 0.90000000 0.03030300 0.00000000 0.00000000 0.39660504E-01 0.24203717E-02 0.50440853E-01 -0.13476567E-01 0.27584528E-03 + 0.90000000 0.04040400 0.00000000 0.00000000 0.35747182E-01 0.23175525E-02 0.47039600E-01 -0.13867984E-01 0.25801302E-03 + 0.90000000 0.05050500 0.00000000 0.00000000 0.31255210E-01 0.22007021E-02 0.43141925E-01 -0.14325182E-01 0.23776509E-03 + 0.90000000 0.06060600 0.00000000 0.00000000 0.26463421E-01 0.20778050E-02 0.38992398E-01 -0.14823237E-01 0.21645507E-03 + 0.90000000 0.07070700 0.00000000 0.00000000 0.21616776E-01 0.19559374E-02 0.34804833E-01 -0.15339238E-01 0.19524435E-03 + 0.90000000 0.08080800 0.00000000 0.00000000 0.16909333E-01 0.18407968E-02 0.30747375E-01 -0.15853861E-01 0.17502163E-03 + 0.90000000 0.09090900 0.00000000 0.00000000 0.12479508E-01 0.17365787E-02 0.26938561E-01 -0.16352019E-01 0.15638715E-03 diff --git a/tests/KKRhost/test_inputs/test_12.1/ref/qdos.003.1.dat b/tests/KKRhost/test_inputs/test_12.1/ref/qdos.003.1.dat new file mode 100644 index 0000000000000000000000000000000000000000..db48bd300f18b3c540f6595c636a18ecb5db8119 --- /dev/null +++ b/tests/KKRhost/test_inputs/test_12.1/ref/qdos.003.1.dat @@ -0,0 +1,33 @@ +# serial: JuKKR_v3.1-2090-g70a77d11_intel-debug_20220704161619 +# ISPIN= 1 iat 3 +# Re(E) k_x k_y k_z DEN_tot DEN_s,p,...,ns + 0.60000000 0.00000000 0.00000000 0.00000000 -0.41487324E+00 0.34639963E-02 0.27801810E-02 -0.42156500E+00 0.44758681E-03 + 0.60000000 0.01010100 0.00000000 0.00000000 -0.41471640E+00 0.34694713E-02 0.27835009E-02 -0.42141640E+00 0.44703172E-03 + 0.60000000 0.02020200 0.00000000 0.00000000 -0.41424245E+00 0.34858069E-02 0.27937284E-02 -0.42096736E+00 0.44537587E-03 + 0.60000000 0.03030300 0.00000000 0.00000000 -0.41344302E+00 0.35127351E-02 0.28115666E-02 -0.42020998E+00 0.44265384E-03 + 0.60000000 0.04040400 0.00000000 0.00000000 -0.41230904E+00 0.35498092E-02 0.28379444E-02 -0.41913573E+00 0.43893829E-03 + 0.60000000 0.05050500 0.00000000 0.00000000 -0.41083423E+00 0.35963995E-02 0.28738555E-02 -0.41773884E+00 0.43434887E-03 + 0.60000000 0.06060600 0.00000000 0.00000000 -0.40901645E+00 0.36516850E-02 0.29203296E-02 -0.41601752E+00 0.42905175E-03 + 0.60000000 0.07070700 0.00000000 0.00000000 -0.40685721E+00 0.37146447E-02 0.29785072E-02 -0.41397361E+00 0.42325181E-03 + 0.60000000 0.08080800 0.00000000 0.00000000 -0.40436046E+00 0.37840522E-02 0.30497608E-02 -0.41161146E+00 0.41718143E-03 + 0.60000000 0.09090900 0.00000000 0.00000000 -0.40153133E+00 0.38584792E-02 0.31358226E-02 -0.40893672E+00 0.41108846E-03 + 0.75000000 0.00000000 0.00000000 0.00000000 0.35880866E+01 0.24481394E-01 0.61186823E-01 0.35062941E+01 -0.38756925E-02 + 0.75000000 0.01010100 0.00000000 0.00000000 0.35631402E+01 0.24722286E-01 0.60938110E-01 0.34813042E+01 -0.38243111E-02 + 0.75000000 0.02020200 0.00000000 0.00000000 0.34952596E+01 0.25465684E-01 0.60297176E-01 0.34131770E+01 -0.36802927E-02 + 0.75000000 0.03030300 0.00000000 0.00000000 0.34028684E+01 0.26777932E-01 0.59548653E-01 0.33200113E+01 -0.34694364E-02 + 0.75000000 0.04040400 0.00000000 0.00000000 0.33102049E+01 0.28784387E-01 0.59088353E-01 0.32255548E+01 -0.32226835E-02 + 0.75000000 0.05050500 0.00000000 0.00000000 0.32419931E+01 0.31695949E-01 0.59370029E-01 0.31538932E+01 -0.29660598E-02 + 0.75000000 0.06060600 0.00000000 0.00000000 0.32209861E+01 0.35859455E-01 0.60910051E-01 0.31269318E+01 -0.27152236E-02 + 0.75000000 0.07070700 0.00000000 0.00000000 0.32689378E+01 0.41857223E-01 0.64376127E-01 0.31651789E+01 -0.24744678E-02 + 0.75000000 0.08080800 0.00000000 0.00000000 0.34106243E+01 0.50715881E-01 0.70801957E-01 0.32913440E+01 -0.22374697E-02 + 0.75000000 0.09090900 0.00000000 0.00000000 0.36813209E+01 0.64381827E-01 0.82062703E-01 0.35368629E+01 -0.19864835E-02 + 0.90000000 0.00000000 0.00000000 0.00000000 -0.29255075E-01 0.16117758E-02 0.62281300E-02 -0.37148823E-01 0.53842498E-04 + 0.90000000 0.01010100 0.00000000 0.00000000 -0.29314464E-01 0.16103245E-02 0.61914931E-02 -0.37169964E-01 0.53682550E-04 + 0.90000000 0.02020200 0.00000000 0.00000000 -0.29489771E-01 0.16061271E-02 0.60835876E-02 -0.37232695E-01 0.53210126E-04 + 0.90000000 0.03030300 0.00000000 0.00000000 -0.29772696E-01 0.15996373E-02 0.59101968E-02 -0.37334976E-01 0.52446646E-04 + 0.90000000 0.04040400 0.00000000 0.00000000 -0.30150280E-01 0.15915606E-02 0.56802333E-02 -0.37473499E-01 0.51425184E-04 + 0.90000000 0.05050500 0.00000000 0.00000000 -0.30606048E-01 0.15827896E-02 0.54048026E-02 -0.37643827E-01 0.50187055E-04 + 0.90000000 0.06060600 0.00000000 0.00000000 -0.31121328E-01 0.15743305E-02 0.50961481E-02 -0.37840584E-01 0.48777974E-04 + 0.90000000 0.07070700 0.00000000 0.00000000 -0.31676542E-01 0.15672351E-02 0.47666465E-02 -0.38057668E-01 0.47244349E-04 + 0.90000000 0.08080800 0.00000000 0.00000000 -0.32252335E-01 0.15625445E-02 0.44279805E-02 -0.38288490E-01 0.45630215E-04 + 0.90000000 0.09090900 0.00000000 0.00000000 -0.32830429E-01 0.15612520E-02 0.40905584E-02 -0.38526215E-01 0.43975035E-04 diff --git a/tests/KKRhost/test_inputs/test_12.1/ref/qdos.003.2.dat b/tests/KKRhost/test_inputs/test_12.1/ref/qdos.003.2.dat new file mode 100644 index 0000000000000000000000000000000000000000..6450afc6cc72fdce7c801ababc7b31f05bda46d6 --- /dev/null +++ b/tests/KKRhost/test_inputs/test_12.1/ref/qdos.003.2.dat @@ -0,0 +1,33 @@ +# serial: JuKKR_v3.1-2090-g70a77d11_intel-debug_20220704161619 +# ISPIN= 2 iat 3 +# Re(E) k_x k_y k_z DEN_tot DEN_s,p,...,ns + 0.60000000 0.00000000 0.00000000 0.00000000 0.10302097E+01 0.33806095E+00 0.22243710E+00 0.46965156E+00 0.60127114E-04 + 0.60000000 0.01010100 0.00000000 0.00000000 0.10046096E+01 0.32787946E+00 0.21599711E+00 0.46067598E+00 0.57089452E-04 + 0.60000000 0.02020200 0.00000000 0.00000000 0.93439043E+00 0.29998033E+00 0.19832636E+00 0.43603495E+00 0.48780981E-04 + 0.60000000 0.03030300 0.00000000 0.00000000 0.83579374E+00 0.26088725E+00 0.17349849E+00 0.40137081E+00 0.37184899E-04 + 0.60000000 0.04040400 0.00000000 0.00000000 0.72717606E+00 0.21796066E+00 0.14612603E+00 0.36306483E+00 0.24536393E-04 + 0.60000000 0.05050500 0.00000000 0.00000000 0.62284583E+00 0.17691824E+00 0.11981598E+00 0.32609904E+00 0.12567294E-04 + 0.60000000 0.06060600 0.00000000 0.00000000 0.53091320E+00 0.14097621E+00 0.96624943E-01 0.29330980E+00 0.22447552E-05 + 0.60000000 0.07070700 0.00000000 0.00000000 0.45422632E+00 0.11123387E+00 0.77286829E-01 0.26571173E+00 -0.61110453E-05 + 0.60000000 0.08080800 0.00000000 0.00000000 0.39236953E+00 0.87482762E-01 0.61709461E-01 0.24318988E+00 -0.12579685E-04 + 0.60000000 0.09090900 0.00000000 0.00000000 0.34340991E+00 0.68911261E-01 0.49411683E-01 0.22510439E+00 -0.17425089E-04 + 0.75000000 0.00000000 0.00000000 0.00000000 -0.12704281E-01 0.22494847E-02 0.57956463E-03 -0.15600079E-01 0.66748135E-04 + 0.75000000 0.01010100 0.00000000 0.00000000 -0.12711983E-01 0.22512250E-02 0.57903826E-03 -0.15608782E-01 0.66535252E-04 + 0.75000000 0.02020200 0.00000000 0.00000000 -0.12732006E-01 0.22568123E-02 0.57774049E-03 -0.15632489E-01 0.65930080E-04 + 0.75000000 0.03030300 0.00000000 0.00000000 -0.12756096E-01 0.22672288E-02 0.57647031E-03 -0.15664815E-01 0.65019318E-04 + 0.75000000 0.04040400 0.00000000 0.00000000 -0.12773098E-01 0.22838072E-02 0.57644013E-03 -0.15697256E-01 0.63911214E-04 + 0.75000000 0.05050500 0.00000000 0.00000000 -0.12771052E-01 0.23079847E-02 0.57917821E-03 -0.15720920E-01 0.62705295E-04 + 0.75000000 0.06060600 0.00000000 0.00000000 -0.12738082E-01 0.23411936E-02 0.58648810E-03 -0.15727240E-01 0.61476285E-04 + 0.75000000 0.07070700 0.00000000 0.00000000 -0.12661838E-01 0.23849070E-02 0.60048277E-03 -0.15707500E-01 0.60272739E-04 + 0.75000000 0.08080800 0.00000000 0.00000000 -0.12527621E-01 0.24408014E-02 0.62369671E-03 -0.15651244E-01 0.59123977E-04 + 0.75000000 0.09090900 0.00000000 0.00000000 -0.12314934E-01 0.25110180E-02 0.65929828E-03 -0.15543299E-01 0.58049018E-04 + 0.90000000 0.00000000 0.00000000 0.00000000 0.45325679E-01 0.25705593E-02 0.55373336E-01 -0.12920163E-01 0.30194715E-03 + 0.90000000 0.01010100 0.00000000 0.00000000 0.44657371E-01 0.25527703E-02 0.54790959E-01 -0.12985210E-01 0.29885140E-03 + 0.90000000 0.02020200 0.00000000 0.00000000 0.42712670E-01 0.25011104E-02 0.53097060E-01 -0.13175368E-01 0.28986780E-03 + 0.90000000 0.03030300 0.00000000 0.00000000 0.39660504E-01 0.24203717E-02 0.50440853E-01 -0.13476567E-01 0.27584528E-03 + 0.90000000 0.04040400 0.00000000 0.00000000 0.35747182E-01 0.23175525E-02 0.47039600E-01 -0.13867984E-01 0.25801302E-03 + 0.90000000 0.05050500 0.00000000 0.00000000 0.31255210E-01 0.22007021E-02 0.43141925E-01 -0.14325182E-01 0.23776509E-03 + 0.90000000 0.06060600 0.00000000 0.00000000 0.26463421E-01 0.20778050E-02 0.38992398E-01 -0.14823237E-01 0.21645507E-03 + 0.90000000 0.07070700 0.00000000 0.00000000 0.21616776E-01 0.19559374E-02 0.34804833E-01 -0.15339238E-01 0.19524435E-03 + 0.90000000 0.08080800 0.00000000 0.00000000 0.16909333E-01 0.18407968E-02 0.30747375E-01 -0.15853861E-01 0.17502163E-03 + 0.90000000 0.09090900 0.00000000 0.00000000 0.12479508E-01 0.17365787E-02 0.26938561E-01 -0.16352019E-01 0.15638715E-03 diff --git a/tests/KKRhost/test_inputs/test_12.1/ref/qdos.004.1.dat b/tests/KKRhost/test_inputs/test_12.1/ref/qdos.004.1.dat new file mode 100644 index 0000000000000000000000000000000000000000..79afd0918feab2118f631f85d83cdcd7932428af --- /dev/null +++ b/tests/KKRhost/test_inputs/test_12.1/ref/qdos.004.1.dat @@ -0,0 +1,33 @@ +# serial: JuKKR_v3.1-2090-g70a77d11_intel-debug_20220704161619 +# ISPIN= 1 iat 4 +# Re(E) k_x k_y k_z DEN_tot DEN_s,p,...,ns + 0.60000000 0.00000000 0.00000000 0.00000000 0.89751481E-02 0.55871892E-02 0.17797884E-02 0.14743038E-02 0.13386672E-03 + 0.60000000 0.01010100 0.00000000 0.00000000 0.89853558E-02 0.55933281E-02 0.17810837E-02 0.14769307E-02 0.13401335E-03 + 0.60000000 0.02020200 0.00000000 0.00000000 0.90160603E-02 0.56117091E-02 0.17850578E-02 0.14848459E-02 0.13444749E-03 + 0.60000000 0.03030300 0.00000000 0.00000000 0.90674713E-02 0.56422317E-02 0.17919467E-02 0.14981379E-02 0.13515496E-03 + 0.60000000 0.04040400 0.00000000 0.00000000 0.91398553E-02 0.56847475E-02 0.18020712E-02 0.15169168E-02 0.13611977E-03 + 0.60000000 0.05050500 0.00000000 0.00000000 0.92334809E-02 0.57390808E-02 0.18157876E-02 0.15412839E-02 0.13732865E-03 + 0.60000000 0.06060600 0.00000000 0.00000000 0.93486132E-02 0.58050528E-02 0.18334745E-02 0.15713145E-02 0.13877138E-03 + 0.60000000 0.07070700 0.00000000 0.00000000 0.94855508E-02 0.58825125E-02 0.18555481E-02 0.16070524E-02 0.14043777E-03 + 0.60000000 0.08080800 0.00000000 0.00000000 0.96446906E-02 0.59713790E-02 0.18824895E-02 0.16485084E-02 0.14231367E-03 + 0.60000000 0.09090900 0.00000000 0.00000000 0.98266107E-02 0.60717003E-02 0.19148725E-02 0.16956604E-02 0.14437747E-03 + 0.75000000 0.00000000 0.00000000 0.00000000 0.14354132E+00 0.63942222E-01 0.48676959E-01 0.32845484E-01 -0.19233440E-02 + 0.75000000 0.01010100 0.00000000 0.00000000 0.14329416E+00 0.64346446E-01 0.48251024E-01 0.32587111E-01 -0.18904210E-02 + 0.75000000 0.02020200 0.00000000 0.00000000 0.14277412E+00 0.65605838E-01 0.47094724E-01 0.31870991E-01 -0.17974313E-02 + 0.75000000 0.03030300 0.00000000 0.00000000 0.14258686E+00 0.67867047E-01 0.45526601E-01 0.30852269E-01 -0.16590584E-02 + 0.75000000 0.04040400 0.00000000 0.00000000 0.14359628E+00 0.71399273E-01 0.43957723E-01 0.29732011E-01 -0.14927277E-02 + 0.75000000 0.05050500 0.00000000 0.00000000 0.14683846E+00 0.76643749E-01 0.42797001E-01 0.28710245E-01 -0.13125334E-02 + 0.75000000 0.06060600 0.00000000 0.00000000 0.15356762E+00 0.84313487E-01 0.42414792E-01 0.27964847E-01 -0.11255040E-02 + 0.75000000 0.07070700 0.00000000 0.00000000 0.16550183E+00 0.95594527E-01 0.43175835E-01 0.27661353E-01 -0.92987970E-03 + 0.75000000 0.08080800 0.00000000 0.00000000 0.18538990E+00 0.11257027E+00 0.45540774E-01 0.27992061E-01 -0.71320734E-03 + 0.75000000 0.09090900 0.00000000 0.00000000 0.21826773E+00 0.13918958E+00 0.50269301E-01 0.29255353E-01 -0.44649822E-03 + 0.90000000 0.00000000 0.00000000 0.00000000 0.13174550E-01 0.10290055E-01 0.12070494E-02 0.15185310E-02 0.15891445E-03 + 0.90000000 0.01010100 0.00000000 0.00000000 0.13131080E-01 0.10246576E-01 0.12103255E-02 0.15159324E-02 0.15824619E-03 + 0.90000000 0.02020200 0.00000000 0.00000000 0.13003121E-01 0.10118571E-01 0.12200104E-02 0.15082666E-02 0.15627217E-03 + 0.90000000 0.03030300 0.00000000 0.00000000 0.12797734E-01 0.99130474E-02 0.12356954E-02 0.14959104E-02 0.15308098E-03 + 0.90000000 0.04040400 0.00000000 0.00000000 0.12525795E-01 0.96407720E-02 0.12567634E-02 0.14794510E-02 0.14880888E-03 + 0.90000000 0.05050500 0.00000000 0.00000000 0.12200831E-01 0.93151019E-02 0.12824720E-02 0.14596320E-02 0.14362513E-03 + 0.90000000 0.06060600 0.00000000 0.00000000 0.11837723E-01 0.89506702E-02 0.13120453E-02 0.14372916E-02 0.13771545E-03 + 0.90000000 0.07070700 0.00000000 0.00000000 0.11451472E-01 0.85621427E-02 0.13447609E-02 0.14133017E-02 0.13126640E-03 + 0.90000000 0.08080800 0.00000000 0.00000000 0.11056192E-01 0.81632044E-02 0.13800202E-02 0.13885147E-02 0.12445254E-03 + 0.90000000 0.09090900 0.00000000 0.00000000 0.10664408E-01 0.77658601E-02 0.14173970E-02 0.13637233E-02 0.11742751E-03 diff --git a/tests/KKRhost/test_inputs/test_12.1/ref/qdos.004.2.dat b/tests/KKRhost/test_inputs/test_12.1/ref/qdos.004.2.dat new file mode 100644 index 0000000000000000000000000000000000000000..ec86beeeedf1027f30e57765be0bb72512e600b4 --- /dev/null +++ b/tests/KKRhost/test_inputs/test_12.1/ref/qdos.004.2.dat @@ -0,0 +1,33 @@ +# serial: JuKKR_v3.1-2090-g70a77d11_intel-debug_20220704161619 +# ISPIN= 2 iat 4 +# Re(E) k_x k_y k_z DEN_tot DEN_s,p,...,ns + 0.60000000 0.00000000 0.00000000 0.00000000 0.62088680E+00 0.52975735E+00 0.68324012E-01 0.19367129E-01 0.34383162E-02 + 0.60000000 0.01010100 0.00000000 0.00000000 0.60242315E+00 0.51378236E+00 0.66491004E-01 0.18826668E-01 0.33231177E-02 + 0.60000000 0.02020200 0.00000000 0.00000000 0.55181757E+00 0.47001014E+00 0.61453155E-01 0.17345949E-01 0.30083279E-02 + 0.60000000 0.03030300 0.00000000 0.00000000 0.48087447E+00 0.40868115E+00 0.54351857E-01 0.15271788E-01 0.25696802E-02 + 0.60000000 0.04040400 0.00000000 0.00000000 0.40292080E+00 0.34134824E+00 0.46485241E-01 0.12995301E-01 0.20920246E-02 + 0.60000000 0.05050500 0.00000000 0.00000000 0.32832127E+00 0.27698404E+00 0.38876765E-01 0.10820061E-01 0.16403992E-02 + 0.60000000 0.06060600 0.00000000 0.00000000 0.26292009E+00 0.22063364E+00 0.32119505E-01 0.89165736E-02 0.12503739E-02 + 0.60000000 0.07070700 0.00000000 0.00000000 0.20873038E+00 0.17401900E+00 0.26435530E-01 0.73428844E-02 0.93296814E-03 + 0.60000000 0.08080800 0.00000000 0.00000000 0.16539393E+00 0.13680985E+00 0.21812024E-01 0.60876952E-02 0.68436020E-03 + 0.60000000 0.09090900 0.00000000 0.00000000 0.13145466E+00 0.10772987E+00 0.18122775E-01 0.51078396E-02 0.49417300E-03 + 0.75000000 0.00000000 0.00000000 0.00000000 0.68166913E-02 0.48977019E-02 0.10022078E-02 0.83604340E-03 0.80738118E-04 + 0.75000000 0.01010100 0.00000000 0.00000000 0.68157803E-02 0.48953979E-02 0.10043701E-02 0.83549937E-03 0.80512966E-04 + 0.75000000 0.02020200 0.00000000 0.00000000 0.68140398E-02 0.48893172E-02 0.10108718E-02 0.83399113E-03 0.79859692E-04 + 0.75000000 0.03030300 0.00000000 0.00000000 0.68141431E-02 0.48816947E-02 0.10217662E-02 0.83184585E-03 0.78836381E-04 + 0.75000000 0.04040400 0.00000000 0.00000000 0.68197452E-02 0.48755699E-02 0.10371659E-02 0.82949194E-03 0.77517457E-04 + 0.75000000 0.05050500 0.00000000 0.00000000 0.68348244E-02 0.48742172E-02 0.10572701E-02 0.82736225E-03 0.75974787E-04 + 0.75000000 0.06060600 0.00000000 0.00000000 0.68633697E-02 0.48808615E-02 0.10823949E-02 0.82584584E-03 0.74267427E-04 + 0.75000000 0.07070700 0.00000000 0.00000000 0.69094567E-02 0.48987116E-02 0.11130115E-02 0.82529300E-03 0.72440594E-04 + 0.75000000 0.08080800 0.00000000 0.00000000 0.69776203E-02 0.49312271E-02 0.11498049E-02 0.82605795E-03 0.70530311E-04 + 0.75000000 0.09090900 0.00000000 0.00000000 0.70734702E-02 0.49825575E-02 0.11937738E-02 0.82856857E-03 0.68570341E-04 + 0.90000000 0.00000000 0.00000000 0.00000000 0.69669282E-01 0.61246151E-01 0.15615591E-02 0.58715946E-02 0.98997755E-03 + 0.90000000 0.01010100 0.00000000 0.00000000 0.68982467E-01 0.60608824E-01 0.15737921E-02 0.58198892E-02 0.97996104E-03 + 0.90000000 0.02020200 0.00000000 0.00000000 0.66985022E-01 0.58755771E-01 0.16089779E-02 0.56694446E-02 0.95082879E-03 + 0.90000000 0.03030300 0.00000000 0.00000000 0.63853518E-01 0.55852079E-01 0.16629246E-02 0.54333630E-02 0.90515092E-03 + 0.90000000 0.04040400 0.00000000 0.00000000 0.59844924E-01 0.52137838E-01 0.17296815E-02 0.51307379E-02 0.84666568E-03 + 0.90000000 0.05050500 0.00000000 0.00000000 0.55253087E-01 0.47887273E-01 0.18027193E-02 0.47834503E-02 0.77964391E-03 + 0.90000000 0.06060600 0.00000000 0.00000000 0.50366749E-01 0.43369378E-01 0.18760234E-02 0.44130706E-02 0.70827660E-03 + 0.90000000 0.07070700 0.00000000 0.00000000 0.45437934E-01 0.38818347E-01 0.19448560E-02 0.40385159E-02 0.63621484E-03 + 0.90000000 0.08080800 0.00000000 0.00000000 0.40664372E-01 0.34417220E-01 0.20061033E-02 0.36747341E-02 0.56631502E-03 + 0.90000000 0.09090900 0.00000000 0.00000000 0.36184922E-01 0.30293740E-01 0.20582632E-02 0.33323451E-02 0.50057413E-03 diff --git a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.001.1.dat b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.001.1.dat new file mode 100644 index 0000000000000000000000000000000000000000..2990a6e4b2fb085dea2fefc1451c94444685a9b7 --- /dev/null +++ b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.001.1.dat @@ -0,0 +1,33 @@ +# serial: JuKKR_v3.1-2090-g70a77d11_intel-debug_20220704151248 +# ISPIN= 1 iat 1 +# Re(E) k_x k_y k_z DEN_tot DEN_s,p,...,ns + 0.60000000 0.00000000 0.00000000 0.00000000 0.89333783E-02 0.55717359E-02 0.17627339E-02 0.14648501E-02 0.13405839E-03 + 0.60000000 0.01010100 0.00000000 0.00000000 0.89438766E-02 0.55778636E-02 0.17642394E-02 0.14675907E-02 0.13418292E-03 + 0.60000000 0.02020200 0.00000000 0.00000000 0.89753818E-02 0.55962172E-02 0.17687871E-02 0.14758204E-02 0.13455708E-03 + 0.60000000 0.03030300 0.00000000 0.00000000 0.90279260E-02 0.56267105E-02 0.17764710E-02 0.14895622E-02 0.13518232E-03 + 0.60000000 0.04040400 0.00000000 0.00000000 0.91015690E-02 0.56692084E-02 0.17874507E-02 0.15088498E-02 0.13606010E-03 + 0.60000000 0.05050500 0.00000000 0.00000000 0.91964087E-02 0.57235403E-02 0.18019555E-02 0.15337223E-02 0.13719053E-03 + 0.60000000 0.06060600 0.00000000 0.00000000 0.93126003E-02 0.57895227E-02 0.18202902E-02 0.15642167E-02 0.13857060E-03 + 0.60000000 0.07070700 0.00000000 0.00000000 0.94503851E-02 0.58669908E-02 0.18428429E-02 0.16003591E-02 0.14019222E-03 + 0.60000000 0.08080800 0.00000000 0.00000000 0.96101362E-02 0.59558439E-02 0.18700954E-02 0.16421568E-02 0.14204014E-03 + 0.60000000 0.09090900 0.00000000 0.00000000 0.97924232E-02 0.60561067E-02 0.19026352E-02 0.16895911E-02 0.14409023E-03 + 0.75000000 0.00000000 0.00000000 0.00000000 0.13427852E+00 0.63519869E-01 0.42828995E-01 0.29458342E-01 -0.15286900E-02 + 0.75000000 0.01010100 0.00000000 0.00000000 0.13426554E+00 0.63922616E-01 0.42561479E-01 0.29288358E-01 -0.15069122E-02 + 0.75000000 0.02020200 0.00000000 0.00000000 0.13439205E+00 0.65176566E-01 0.41842936E-01 0.28817357E-01 -0.14448125E-02 + 0.75000000 0.03030300 0.00000000 0.00000000 0.13512227E+00 0.67425511E-01 0.40897673E-01 0.28149731E-01 -0.13506465E-02 + 0.75000000 0.04040400 0.00000000 0.00000000 0.13715282E+00 0.70934264E-01 0.40026539E-01 0.27426261E-01 -0.12342442E-02 + 0.75000000 0.05050500 0.00000000 0.00000000 0.14137920E+00 0.76138058E-01 0.39548249E-01 0.26796283E-01 -0.11033876E-02 + 0.75000000 0.06060600 0.00000000 0.00000000 0.14896384E+00 0.83741195E-01 0.39778487E-01 0.26405369E-01 -0.96120786E-03 + 0.75000000 0.07070700 0.00000000 0.00000000 0.16157514E+00 0.94915232E-01 0.41060014E-01 0.26404288E-01 -0.80439100E-03 + 0.75000000 0.08080800 0.00000000 0.00000000 0.18193098E+00 0.11171608E+00 0.43853060E-01 0.26982513E-01 -0.62066961E-03 + 0.75000000 0.09090900 0.00000000 0.00000000 0.21501900E+00 0.13803399E+00 0.48926430E-01 0.28441041E-01 -0.38245898E-03 + 0.90000000 0.00000000 0.00000000 0.00000000 0.13135064E-01 0.10266132E-01 0.11979202E-02 0.15123033E-02 0.15870904E-03 + 0.90000000 0.01010100 0.00000000 0.00000000 0.13091724E-01 0.10222766E-01 0.12011980E-02 0.15097183E-02 0.15804204E-03 + 0.90000000 0.02020200 0.00000000 0.00000000 0.12964145E-01 0.10095094E-01 0.12108877E-02 0.15020920E-02 0.15607176E-03 + 0.90000000 0.03030300 0.00000000 0.00000000 0.12759363E-01 0.98900979E-02 0.12265794E-02 0.14897990E-02 0.15288661E-03 + 0.90000000 0.04040400 0.00000000 0.00000000 0.12488210E-01 0.96185107E-02 0.12476544E-02 0.14734223E-02 0.14862261E-03 + 0.90000000 0.05050500 0.00000000 0.00000000 0.12164164E-01 0.92936462E-02 0.12733683E-02 0.14537009E-02 0.14344866E-03 + 0.90000000 0.06060600 0.00000000 0.00000000 0.11802054E-01 0.89300924E-02 0.13029437E-02 0.14314681E-02 0.13755011E-03 + 0.90000000 0.07070700 0.00000000 0.00000000 0.11416832E-01 0.85424718E-02 0.13356564E-02 0.14075910E-02 0.13111315E-03 + 0.90000000 0.08080800 0.00000000 0.00000000 0.11022568E-01 0.81444315E-02 0.13709064E-02 0.13829179E-02 0.12431197E-03 + 0.90000000 0.09090900 0.00000000 0.00000000 0.10631750E-01 0.77479456E-02 0.14082663E-02 0.13582378E-02 0.11729987E-03 diff --git a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.001.2.dat b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.001.2.dat new file mode 100644 index 0000000000000000000000000000000000000000..f4dca0750add4ee414978f6bce1222116d666786 --- /dev/null +++ b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.001.2.dat @@ -0,0 +1,33 @@ +# serial: JuKKR_v3.1-2090-g70a77d11_intel-debug_20220704151248 +# ISPIN= 2 iat 1 +# Re(E) k_x k_y k_z DEN_tot DEN_s,p,...,ns + 0.60000000 0.00000000 0.00000000 0.00000000 0.61098030E+00 0.52130364E+00 0.67200564E-01 0.19091055E-01 0.33850425E-02 + 0.60000000 0.01010100 0.00000000 0.00000000 0.59293166E+00 0.50568604E+00 0.65411130E-01 0.18562217E-01 0.32722719E-02 + 0.60000000 0.02020200 0.00000000 0.00000000 0.54343547E+00 0.46286875E+00 0.60490247E-01 0.17112527E-01 0.29639417E-02 + 0.60000000 0.03030300 0.00000000 0.00000000 0.47397519E+00 0.40281504E+00 0.53546571E-01 0.15079726E-01 0.25338458E-02 + 0.60000000 0.04040400 0.00000000 0.00000000 0.39754616E+00 0.33679170E+00 0.45844002E-01 0.12845603E-01 0.20648581E-02 + 0.60000000 0.05050500 0.00000000 0.00000000 0.32429314E+00 0.27358208E+00 0.38382721E-01 0.10707595E-01 0.16207428E-02 + 0.60000000 0.06060600 0.00000000 0.00000000 0.25997163E+00 0.21815544E+00 0.31745795E-01 0.88337973E-02 0.12365967E-02 + 0.60000000 0.07070700 0.00000000 0.00000000 0.20659630E+00 0.17223577E+00 0.26154657E-01 0.72823716E-02 0.92349905E-03 + 0.60000000 0.08080800 0.00000000 0.00000000 0.16385197E+00 0.13553037E+00 0.21600399E-01 0.60432767E-02 0.67791865E-03 + 0.60000000 0.09090900 0.00000000 0.00000000 0.13033482E+00 0.10680824E+00 0.17961930E-01 0.50748354E-02 0.48980621E-03 + 0.75000000 0.00000000 0.00000000 0.00000000 0.64582444E-02 0.46069177E-02 0.99010252E-03 0.78843552E-03 0.72788595E-04 + 0.75000000 0.01010100 0.00000000 0.00000000 0.64605067E-02 0.46073748E-02 0.99210869E-03 0.78836409E-03 0.72659106E-04 + 0.75000000 0.02020200 0.00000000 0.00000000 0.64674902E-02 0.46089108E-02 0.99814583E-03 0.78816127E-03 0.72272236E-04 + 0.75000000 0.03030300 0.00000000 0.00000000 0.64797840E-02 0.46120184E-02 0.10082716E-02 0.78786138E-03 0.71632687E-04 + 0.75000000 0.04040400 0.00000000 0.00000000 0.64983690E-02 0.46175118E-02 0.10225881E-02 0.78752115E-03 0.70748012E-04 + 0.75000000 0.05050500 0.00000000 0.00000000 0.65246180E-02 0.46265196E-02 0.10412510E-02 0.78721919E-03 0.69628212E-04 + 0.75000000 0.06060600 0.00000000 0.00000000 0.65603010E-02 0.46404781E-02 0.10644823E-02 0.78705536E-03 0.68285207E-04 + 0.75000000 0.07070700 0.00000000 0.00000000 0.66075990E-02 0.46611291E-02 0.10925873E-02 0.78715031E-03 0.66732198E-04 + 0.75000000 0.08080800 0.00000000 0.00000000 0.66691316E-02 0.46905270E-02 0.11259762E-02 0.78764542E-03 0.64982975E-04 + 0.75000000 0.09090900 0.00000000 0.00000000 0.67480055E-02 0.47310599E-02 0.11651911E-02 0.78870328E-03 0.63051160E-04 + 0.90000000 0.00000000 0.00000000 0.00000000 0.69436383E-01 0.61047762E-01 0.15519764E-02 0.58499493E-02 0.98669482E-03 + 0.90000000 0.01010100 0.00000000 0.00000000 0.68752575E-01 0.60413195E-01 0.15641812E-02 0.57984762E-02 0.97672269E-03 + 0.90000000 0.02020200 0.00000000 0.00000000 0.66763815E-01 0.58568104E-01 0.15992883E-02 0.56487035E-02 0.94771864E-03 + 0.90000000 0.03030300 0.00000000 0.00000000 0.63645735E-01 0.55676711E-01 0.16531218E-02 0.54136629E-02 0.90223909E-03 + 0.90000000 0.04040400 0.00000000 0.00000000 0.59653977E-01 0.51977873E-01 0.17197526E-02 0.51123482E-02 0.84400284E-03 + 0.90000000 0.05050500 0.00000000 0.00000000 0.55080927E-01 0.47744464E-01 0.17926728E-02 0.47665304E-02 0.77725936E-03 + 0.90000000 0.06060600 0.00000000 0.00000000 0.50213968E-01 0.43244225E-01 0.18658858E-02 0.43976766E-02 0.70617974E-03 + 0.90000000 0.07070700 0.00000000 0.00000000 0.45304026E-01 0.38710343E-01 0.19346647E-02 0.40246196E-02 0.63439893E-03 + 0.90000000 0.08080800 0.00000000 0.00000000 0.40548057E-01 0.34325148E-01 0.19959000E-02 0.36622470E-02 0.56476193E-03 + 0.90000000 0.09090900 0.00000000 0.00000000 0.36084459E-01 0.30215971E-01 0.20480877E-02 0.33211414E-02 0.49925892E-03 diff --git a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.002.1.dat b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.002.1.dat new file mode 100644 index 0000000000000000000000000000000000000000..684d0588b487654d1c275206c2eb646d120d96c6 --- /dev/null +++ b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.002.1.dat @@ -0,0 +1,33 @@ +# serial: JuKKR_v3.1-2090-g70a77d11_intel-debug_20220704151248 +# ISPIN= 1 iat 2 +# Re(E) k_x k_y k_z DEN_tot DEN_s,p,...,ns + 0.60000000 0.00000000 0.00000000 0.00000000 0.19473662E+00 0.34478295E-02 0.51608501E-02 0.18577637E+00 0.35156221E-03 + 0.60000000 0.01010100 0.00000000 0.00000000 0.19490859E+00 0.34533122E-02 0.51649045E-02 0.18593941E+00 0.35096444E-03 + 0.60000000 0.02020200 0.00000000 0.00000000 0.19542425E+00 0.34696737E-02 0.51771365E-02 0.18642824E+00 0.34919308E-03 + 0.60000000 0.03030300 0.00000000 0.00000000 0.19628271E+00 0.34966519E-02 0.51977576E-02 0.18724198E+00 0.34631339E-03 + 0.60000000 0.04040400 0.00000000 0.00000000 0.19748248E+00 0.35338038E-02 0.52271372E-02 0.18837911E+00 0.34243235E-03 + 0.60000000 0.05050500 0.00000000 0.00000000 0.19902138E+00 0.35804975E-02 0.52658291E-02 0.18983736E+00 0.33769576E-03 + 0.60000000 0.06060600 0.00000000 0.00000000 0.20089651E+00 0.36359031E-02 0.53146081E-02 0.19161371E+00 0.33228408E-03 + 0.60000000 0.07070700 0.00000000 0.00000000 0.20310425E+00 0.36989852E-02 0.53745199E-02 0.19370433E+00 0.32640678E-03 + 0.60000000 0.08080800 0.00000000 0.00000000 0.20564045E+00 0.37684992E-02 0.54469427E-02 0.19610471E+00 0.32029508E-03 + 0.60000000 0.09090900 0.00000000 0.00000000 0.20850075E+00 0.38429967E-02 0.55336630E-02 0.19880990E+00 0.31419322E-03 + 0.75000000 0.00000000 0.00000000 0.00000000 0.34748701E+01 0.24322406E-01 0.58862389E-01 0.33949013E+01 -0.32159691E-02 + 0.75000000 0.01010100 0.00000000 0.00000000 0.34595490E+01 0.24553159E-01 0.58749649E-01 0.33794311E+01 -0.31848389E-02 + 0.75000000 0.02020200 0.00000000 0.00000000 0.34184225E+01 0.25268017E-01 0.58485279E-01 0.33377661E+01 -0.30969323E-02 + 0.75000000 0.03030300 0.00000000 0.00000000 0.33645368E+01 0.26537946E-01 0.58274496E-01 0.32826906E+01 -0.29663246E-02 + 0.75000000 0.04040400 0.00000000 0.00000000 0.33157282E+01 0.28493336E-01 0.58418591E-01 0.32316263E+01 -0.28100982E-02 + 0.75000000 0.05050500 0.00000000 0.00000000 0.32913259E+01 0.31348208E-01 0.59291326E-01 0.32033291E+01 -0.26427405E-02 + 0.75000000 0.06060600 0.00000000 0.00000000 0.33106552E+01 0.35448993E-01 0.61356831E-01 0.32163221E+01 -0.24727250E-02 + 0.75000000 0.07070700 0.00000000 0.00000000 0.33939732E+01 0.41372708E-01 0.65255939E-01 0.32896459E+01 -0.23013211E-02 + 0.75000000 0.08080800 0.00000000 0.00000000 0.35659866E+01 0.50133019E-01 0.72009748E-01 0.34459659E+01 -0.21221236E-02 + 0.75000000 0.09090900 0.00000000 0.00000000 0.38628148E+01 0.63647865E-01 0.83478961E-01 0.37176070E+01 -0.19190002E-02 + 0.90000000 0.00000000 0.00000000 0.00000000 0.64100528E-01 0.16005019E-02 0.94838828E-02 0.52960907E-01 0.55237117E-04 + 0.90000000 0.01010100 0.00000000 0.00000000 0.64041583E-01 0.15990562E-02 0.94474469E-02 0.52940003E-01 0.55076965E-04 + 0.90000000 0.02020200 0.00000000 0.00000000 0.63867575E-01 0.15948755E-02 0.93401294E-02 0.52877966E-01 0.54603967E-04 + 0.90000000 0.03030300 0.00000000 0.00000000 0.63586718E-01 0.15884124E-02 0.91676709E-02 0.52776795E-01 0.53839656E-04 + 0.90000000 0.04040400 0.00000000 0.00000000 0.63211841E-01 0.15803708E-02 0.89389203E-02 0.52639732E-01 0.52817257E-04 + 0.90000000 0.05050500 0.00000000 0.00000000 0.62759263E-01 0.15716411E-02 0.86649076E-02 0.52471136E-01 0.51578252E-04 + 0.90000000 0.06060600 0.00000000 0.00000000 0.62247496E-01 0.15632275E-02 0.83577980E-02 0.52276302E-01 0.50168500E-04 + 0.90000000 0.07070700 0.00000000 0.00000000 0.61695964E-01 0.15561794E-02 0.80298951E-02 0.52061255E-01 0.48634519E-04 + 0.90000000 0.08080800 0.00000000 0.00000000 0.61123885E-01 0.15515358E-02 0.76928187E-02 0.51832510E-01 0.47020405E-04 + 0.90000000 0.09090900 0.00000000 0.00000000 0.60549429E-01 0.15502881E-02 0.73569274E-02 0.51596848E-01 0.45365639E-04 diff --git a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.002.2.dat b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.002.2.dat new file mode 100644 index 0000000000000000000000000000000000000000..1fe6d47c1432bea8c5511e0936c55475d81e839c --- /dev/null +++ b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.002.2.dat @@ -0,0 +1,33 @@ +# serial: JuKKR_v3.1-2090-g70a77d11_intel-debug_20220704151248 +# ISPIN= 2 iat 2 +# Re(E) k_x k_y k_z DEN_tot DEN_s,p,...,ns + 0.60000000 0.00000000 0.00000000 0.00000000 0.11235589E+01 0.33262279E+00 0.22158174E+00 0.56929713E+00 0.57260126E-04 + 0.60000000 0.01010100 0.00000000 0.00000000 0.10985275E+01 0.32267025E+00 0.21528981E+00 0.56051313E+00 0.54309953E-04 + 0.60000000 0.02020200 0.00000000 0.00000000 0.10298292E+01 0.29538306E+00 0.19801555E+00 0.53638432E+00 0.46237823E-04 + 0.60000000 0.03030300 0.00000000 0.00000000 0.93326713E+00 0.25710754E+00 0.17371945E+00 0.50240518E+00 0.34964512E-04 + 0.60000000 0.04040400 0.00000000 0.00000000 0.82674490E+00 0.21502108E+00 0.14689655E+00 0.46480461E+00 0.22659233E-04 + 0.60000000 0.05050500 0.00000000 0.00000000 0.72427007E+00 0.17472006E+00 0.12107509E+00 0.42846391E+00 0.11007844E-04 + 0.60000000 0.06060600 0.00000000 0.00000000 0.63383113E+00 0.13937197E+00 0.98279054E-01 0.39617915E+00 0.95627656E-06 + 0.60000000 0.07070700 0.00000000 0.00000000 0.55827766E+00 0.11007715E+00 0.79241748E-01 0.36896594E+00 -0.71786812E-05 + 0.60000000 0.08080800 0.00000000 0.00000000 0.49725211E+00 0.86651041E-01 0.63885477E-01 0.34672906E+00 -0.13471025E-04 + 0.60000000 0.09090900 0.00000000 0.00000000 0.44889233E+00 0.68310938E-01 0.51747217E-01 0.32885235E+00 -0.18176324E-04 + 0.75000000 0.00000000 0.00000000 0.00000000 0.32041523E-01 0.21101292E-02 0.37628375E-02 0.26118446E-01 0.50110829E-04 + 0.75000000 0.01010100 0.00000000 0.00000000 0.32043269E-01 0.21130515E-02 0.37627157E-02 0.26117445E-01 0.50056221E-04 + 0.75000000 0.02020200 0.00000000 0.00000000 0.32048816E-01 0.21218753E-02 0.37624962E-02 0.26114551E-01 0.49893480E-04 + 0.75000000 0.03030300 0.00000000 0.00000000 0.32059097E-01 0.21367715E-02 0.37626150E-02 0.26110085E-01 0.49625817E-04 + 0.75000000 0.04040400 0.00000000 0.00000000 0.32075664E-01 0.21580298E-02 0.37637942E-02 0.26104582E-01 0.49258459E-04 + 0.75000000 0.05050500 0.00000000 0.00000000 0.32100693E-01 0.21860650E-02 0.37670368E-02 0.26098793E-01 0.48798475E-04 + 0.75000000 0.06060600 0.00000000 0.00000000 0.32136991E-01 0.22214277E-02 0.37736226E-02 0.26093686E-01 0.48254561E-04 + 0.75000000 0.07070700 0.00000000 0.00000000 0.32188014E-01 0.22648190E-02 0.37851104E-02 0.26090447E-01 0.47636798E-04 + 0.75000000 0.08080800 0.00000000 0.00000000 0.32257908E-01 0.23171107E-02 0.38033476E-02 0.26090493E-01 0.46956414E-04 + 0.75000000 0.09090900 0.00000000 0.00000000 0.32351569E-01 0.23793728E-02 0.38304948E-02 0.26095476E-01 0.46225567E-04 + 0.90000000 0.00000000 0.00000000 0.00000000 0.79777191E-01 0.25579440E-02 0.58733028E-01 0.18190280E-01 0.29593898E-03 + 0.90000000 0.01010100 0.00000000 0.00000000 0.79112124E-01 0.25402341E-02 0.58153394E-01 0.18125641E-01 0.29285504E-03 + 0.90000000 0.02020200 0.00000000 0.00000000 0.77176792E-01 0.24888030E-02 0.56467419E-01 0.17936665E-01 0.28390542E-03 + 0.90000000 0.03030300 0.00000000 0.00000000 0.74139160E-01 0.24084185E-02 0.53823490E-01 0.17637317E-01 0.26993511E-03 + 0.90000000 0.04040400 0.00000000 0.00000000 0.70244160E-01 0.23060445E-02 0.50437682E-01 0.17248266E-01 0.25216769E-03 + 0.90000000 0.05050500 0.00000000 0.00000000 0.65772772E-01 0.21896926E-02 0.46557316E-01 0.16793772E-01 0.23199121E-03 + 0.90000000 0.06060600 0.00000000 0.00000000 0.61002397E-01 0.20673117E-02 0.42425740E-01 0.16298591E-01 0.21075375E-03 + 0.90000000 0.07070700 0.00000000 0.00000000 0.56176819E-01 0.19459495E-02 0.38255770E-01 0.15785487E-01 0.18961237E-03 + 0.90000000 0.08080800 0.00000000 0.00000000 0.51489243E-01 0.18312831E-02 0.34214838E-01 0.15273669E-01 0.16945287E-03 + 0.90000000 0.09090900 0.00000000 0.00000000 0.47077560E-01 0.17274956E-02 0.30421044E-01 0.14778146E-01 0.15087396E-03 diff --git a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.003.1.dat b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.003.1.dat new file mode 100644 index 0000000000000000000000000000000000000000..2306dcb8354c80bdb0dc6d0bc4230586888c04c9 --- /dev/null +++ b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.003.1.dat @@ -0,0 +1,33 @@ +# serial: JuKKR_v3.1-2090-g70a77d11_intel-debug_20220704151248 +# ISPIN= 1 iat 3 +# Re(E) k_x k_y k_z DEN_tot DEN_s,p,...,ns + 0.60000000 0.00000000 0.00000000 0.00000000 0.19473662E+00 0.34478295E-02 0.51608501E-02 0.18577637E+00 0.35156221E-03 + 0.60000000 0.01010100 0.00000000 0.00000000 0.19490859E+00 0.34533122E-02 0.51649045E-02 0.18593941E+00 0.35096444E-03 + 0.60000000 0.02020200 0.00000000 0.00000000 0.19542425E+00 0.34696737E-02 0.51771365E-02 0.18642824E+00 0.34919308E-03 + 0.60000000 0.03030300 0.00000000 0.00000000 0.19628271E+00 0.34966519E-02 0.51977576E-02 0.18724198E+00 0.34631339E-03 + 0.60000000 0.04040400 0.00000000 0.00000000 0.19748248E+00 0.35338038E-02 0.52271372E-02 0.18837911E+00 0.34243235E-03 + 0.60000000 0.05050500 0.00000000 0.00000000 0.19902138E+00 0.35804975E-02 0.52658291E-02 0.18983736E+00 0.33769576E-03 + 0.60000000 0.06060600 0.00000000 0.00000000 0.20089651E+00 0.36359031E-02 0.53146081E-02 0.19161371E+00 0.33228408E-03 + 0.60000000 0.07070700 0.00000000 0.00000000 0.20310425E+00 0.36989852E-02 0.53745199E-02 0.19370433E+00 0.32640678E-03 + 0.60000000 0.08080800 0.00000000 0.00000000 0.20564045E+00 0.37684992E-02 0.54469427E-02 0.19610471E+00 0.32029508E-03 + 0.60000000 0.09090900 0.00000000 0.00000000 0.20850075E+00 0.38429967E-02 0.55336630E-02 0.19880990E+00 0.31419322E-03 + 0.75000000 0.00000000 0.00000000 0.00000000 0.34748701E+01 0.24322406E-01 0.58862389E-01 0.33949013E+01 -0.32159691E-02 + 0.75000000 0.01010100 0.00000000 0.00000000 0.34595490E+01 0.24553159E-01 0.58749649E-01 0.33794311E+01 -0.31848389E-02 + 0.75000000 0.02020200 0.00000000 0.00000000 0.34184225E+01 0.25268017E-01 0.58485279E-01 0.33377661E+01 -0.30969323E-02 + 0.75000000 0.03030300 0.00000000 0.00000000 0.33645368E+01 0.26537946E-01 0.58274496E-01 0.32826906E+01 -0.29663246E-02 + 0.75000000 0.04040400 0.00000000 0.00000000 0.33157282E+01 0.28493336E-01 0.58418591E-01 0.32316263E+01 -0.28100982E-02 + 0.75000000 0.05050500 0.00000000 0.00000000 0.32913259E+01 0.31348208E-01 0.59291326E-01 0.32033291E+01 -0.26427405E-02 + 0.75000000 0.06060600 0.00000000 0.00000000 0.33106552E+01 0.35448993E-01 0.61356831E-01 0.32163221E+01 -0.24727250E-02 + 0.75000000 0.07070700 0.00000000 0.00000000 0.33939732E+01 0.41372708E-01 0.65255939E-01 0.32896459E+01 -0.23013211E-02 + 0.75000000 0.08080800 0.00000000 0.00000000 0.35659866E+01 0.50133019E-01 0.72009748E-01 0.34459659E+01 -0.21221236E-02 + 0.75000000 0.09090900 0.00000000 0.00000000 0.38628148E+01 0.63647865E-01 0.83478961E-01 0.37176070E+01 -0.19190002E-02 + 0.90000000 0.00000000 0.00000000 0.00000000 0.64100528E-01 0.16005019E-02 0.94838828E-02 0.52960907E-01 0.55237117E-04 + 0.90000000 0.01010100 0.00000000 0.00000000 0.64041583E-01 0.15990562E-02 0.94474469E-02 0.52940003E-01 0.55076965E-04 + 0.90000000 0.02020200 0.00000000 0.00000000 0.63867575E-01 0.15948755E-02 0.93401294E-02 0.52877966E-01 0.54603967E-04 + 0.90000000 0.03030300 0.00000000 0.00000000 0.63586718E-01 0.15884124E-02 0.91676709E-02 0.52776795E-01 0.53839656E-04 + 0.90000000 0.04040400 0.00000000 0.00000000 0.63211841E-01 0.15803708E-02 0.89389203E-02 0.52639732E-01 0.52817257E-04 + 0.90000000 0.05050500 0.00000000 0.00000000 0.62759263E-01 0.15716411E-02 0.86649076E-02 0.52471136E-01 0.51578252E-04 + 0.90000000 0.06060600 0.00000000 0.00000000 0.62247496E-01 0.15632275E-02 0.83577980E-02 0.52276302E-01 0.50168500E-04 + 0.90000000 0.07070700 0.00000000 0.00000000 0.61695964E-01 0.15561794E-02 0.80298951E-02 0.52061255E-01 0.48634519E-04 + 0.90000000 0.08080800 0.00000000 0.00000000 0.61123885E-01 0.15515358E-02 0.76928187E-02 0.51832510E-01 0.47020405E-04 + 0.90000000 0.09090900 0.00000000 0.00000000 0.60549429E-01 0.15502881E-02 0.73569274E-02 0.51596848E-01 0.45365639E-04 diff --git a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.003.2.dat b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.003.2.dat new file mode 100644 index 0000000000000000000000000000000000000000..56de5e509e7cf2a24c2de54bb62ea06e81105417 --- /dev/null +++ b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.003.2.dat @@ -0,0 +1,33 @@ +# serial: JuKKR_v3.1-2090-g70a77d11_intel-debug_20220704151248 +# ISPIN= 2 iat 3 +# Re(E) k_x k_y k_z DEN_tot DEN_s,p,...,ns + 0.60000000 0.00000000 0.00000000 0.00000000 0.11235589E+01 0.33262279E+00 0.22158174E+00 0.56929713E+00 0.57260126E-04 + 0.60000000 0.01010100 0.00000000 0.00000000 0.10985275E+01 0.32267025E+00 0.21528981E+00 0.56051313E+00 0.54309953E-04 + 0.60000000 0.02020200 0.00000000 0.00000000 0.10298292E+01 0.29538306E+00 0.19801555E+00 0.53638432E+00 0.46237823E-04 + 0.60000000 0.03030300 0.00000000 0.00000000 0.93326713E+00 0.25710754E+00 0.17371945E+00 0.50240518E+00 0.34964512E-04 + 0.60000000 0.04040400 0.00000000 0.00000000 0.82674490E+00 0.21502108E+00 0.14689655E+00 0.46480461E+00 0.22659233E-04 + 0.60000000 0.05050500 0.00000000 0.00000000 0.72427007E+00 0.17472006E+00 0.12107509E+00 0.42846391E+00 0.11007844E-04 + 0.60000000 0.06060600 0.00000000 0.00000000 0.63383113E+00 0.13937197E+00 0.98279054E-01 0.39617915E+00 0.95627656E-06 + 0.60000000 0.07070700 0.00000000 0.00000000 0.55827766E+00 0.11007715E+00 0.79241748E-01 0.36896594E+00 -0.71786812E-05 + 0.60000000 0.08080800 0.00000000 0.00000000 0.49725211E+00 0.86651041E-01 0.63885477E-01 0.34672906E+00 -0.13471025E-04 + 0.60000000 0.09090900 0.00000000 0.00000000 0.44889233E+00 0.68310938E-01 0.51747217E-01 0.32885235E+00 -0.18176324E-04 + 0.75000000 0.00000000 0.00000000 0.00000000 0.32041523E-01 0.21101292E-02 0.37628375E-02 0.26118446E-01 0.50110829E-04 + 0.75000000 0.01010100 0.00000000 0.00000000 0.32043269E-01 0.21130515E-02 0.37627157E-02 0.26117445E-01 0.50056221E-04 + 0.75000000 0.02020200 0.00000000 0.00000000 0.32048816E-01 0.21218753E-02 0.37624962E-02 0.26114551E-01 0.49893480E-04 + 0.75000000 0.03030300 0.00000000 0.00000000 0.32059097E-01 0.21367715E-02 0.37626150E-02 0.26110085E-01 0.49625817E-04 + 0.75000000 0.04040400 0.00000000 0.00000000 0.32075664E-01 0.21580298E-02 0.37637942E-02 0.26104582E-01 0.49258459E-04 + 0.75000000 0.05050500 0.00000000 0.00000000 0.32100693E-01 0.21860650E-02 0.37670368E-02 0.26098793E-01 0.48798475E-04 + 0.75000000 0.06060600 0.00000000 0.00000000 0.32136991E-01 0.22214277E-02 0.37736226E-02 0.26093686E-01 0.48254561E-04 + 0.75000000 0.07070700 0.00000000 0.00000000 0.32188014E-01 0.22648190E-02 0.37851104E-02 0.26090447E-01 0.47636798E-04 + 0.75000000 0.08080800 0.00000000 0.00000000 0.32257908E-01 0.23171107E-02 0.38033476E-02 0.26090493E-01 0.46956414E-04 + 0.75000000 0.09090900 0.00000000 0.00000000 0.32351569E-01 0.23793728E-02 0.38304948E-02 0.26095476E-01 0.46225567E-04 + 0.90000000 0.00000000 0.00000000 0.00000000 0.79777191E-01 0.25579440E-02 0.58733028E-01 0.18190280E-01 0.29593898E-03 + 0.90000000 0.01010100 0.00000000 0.00000000 0.79112124E-01 0.25402341E-02 0.58153394E-01 0.18125641E-01 0.29285504E-03 + 0.90000000 0.02020200 0.00000000 0.00000000 0.77176792E-01 0.24888030E-02 0.56467419E-01 0.17936665E-01 0.28390542E-03 + 0.90000000 0.03030300 0.00000000 0.00000000 0.74139160E-01 0.24084185E-02 0.53823490E-01 0.17637317E-01 0.26993511E-03 + 0.90000000 0.04040400 0.00000000 0.00000000 0.70244160E-01 0.23060445E-02 0.50437682E-01 0.17248266E-01 0.25216769E-03 + 0.90000000 0.05050500 0.00000000 0.00000000 0.65772772E-01 0.21896926E-02 0.46557316E-01 0.16793772E-01 0.23199121E-03 + 0.90000000 0.06060600 0.00000000 0.00000000 0.61002397E-01 0.20673117E-02 0.42425740E-01 0.16298591E-01 0.21075375E-03 + 0.90000000 0.07070700 0.00000000 0.00000000 0.56176819E-01 0.19459495E-02 0.38255770E-01 0.15785487E-01 0.18961237E-03 + 0.90000000 0.08080800 0.00000000 0.00000000 0.51489243E-01 0.18312831E-02 0.34214838E-01 0.15273669E-01 0.16945287E-03 + 0.90000000 0.09090900 0.00000000 0.00000000 0.47077560E-01 0.17274956E-02 0.30421044E-01 0.14778146E-01 0.15087396E-03 diff --git a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.004.1.dat b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.004.1.dat new file mode 100644 index 0000000000000000000000000000000000000000..2e3eee86d148de3e8fe8f9ca0f237fc7fdbb120c --- /dev/null +++ b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.004.1.dat @@ -0,0 +1,33 @@ +# serial: JuKKR_v3.1-2090-g70a77d11_intel-debug_20220704151248 +# ISPIN= 1 iat 4 +# Re(E) k_x k_y k_z DEN_tot DEN_s,p,...,ns + 0.60000000 0.00000000 0.00000000 0.00000000 0.89333783E-02 0.55717359E-02 0.17627339E-02 0.14648501E-02 0.13405839E-03 + 0.60000000 0.01010100 0.00000000 0.00000000 0.89438766E-02 0.55778636E-02 0.17642394E-02 0.14675907E-02 0.13418292E-03 + 0.60000000 0.02020200 0.00000000 0.00000000 0.89753818E-02 0.55962172E-02 0.17687871E-02 0.14758204E-02 0.13455708E-03 + 0.60000000 0.03030300 0.00000000 0.00000000 0.90279260E-02 0.56267105E-02 0.17764710E-02 0.14895622E-02 0.13518232E-03 + 0.60000000 0.04040400 0.00000000 0.00000000 0.91015690E-02 0.56692084E-02 0.17874507E-02 0.15088498E-02 0.13606010E-03 + 0.60000000 0.05050500 0.00000000 0.00000000 0.91964087E-02 0.57235403E-02 0.18019555E-02 0.15337223E-02 0.13719053E-03 + 0.60000000 0.06060600 0.00000000 0.00000000 0.93126003E-02 0.57895227E-02 0.18202902E-02 0.15642167E-02 0.13857060E-03 + 0.60000000 0.07070700 0.00000000 0.00000000 0.94503851E-02 0.58669908E-02 0.18428429E-02 0.16003591E-02 0.14019222E-03 + 0.60000000 0.08080800 0.00000000 0.00000000 0.96101362E-02 0.59558439E-02 0.18700954E-02 0.16421568E-02 0.14204014E-03 + 0.60000000 0.09090900 0.00000000 0.00000000 0.97924232E-02 0.60561067E-02 0.19026352E-02 0.16895911E-02 0.14409023E-03 + 0.75000000 0.00000000 0.00000000 0.00000000 0.13427852E+00 0.63519869E-01 0.42828995E-01 0.29458342E-01 -0.15286900E-02 + 0.75000000 0.01010100 0.00000000 0.00000000 0.13426554E+00 0.63922616E-01 0.42561479E-01 0.29288358E-01 -0.15069122E-02 + 0.75000000 0.02020200 0.00000000 0.00000000 0.13439205E+00 0.65176566E-01 0.41842936E-01 0.28817357E-01 -0.14448125E-02 + 0.75000000 0.03030300 0.00000000 0.00000000 0.13512227E+00 0.67425511E-01 0.40897673E-01 0.28149731E-01 -0.13506465E-02 + 0.75000000 0.04040400 0.00000000 0.00000000 0.13715282E+00 0.70934264E-01 0.40026539E-01 0.27426261E-01 -0.12342442E-02 + 0.75000000 0.05050500 0.00000000 0.00000000 0.14137920E+00 0.76138058E-01 0.39548249E-01 0.26796283E-01 -0.11033876E-02 + 0.75000000 0.06060600 0.00000000 0.00000000 0.14896384E+00 0.83741195E-01 0.39778487E-01 0.26405369E-01 -0.96120786E-03 + 0.75000000 0.07070700 0.00000000 0.00000000 0.16157514E+00 0.94915232E-01 0.41060014E-01 0.26404288E-01 -0.80439100E-03 + 0.75000000 0.08080800 0.00000000 0.00000000 0.18193098E+00 0.11171608E+00 0.43853060E-01 0.26982513E-01 -0.62066961E-03 + 0.75000000 0.09090900 0.00000000 0.00000000 0.21501900E+00 0.13803399E+00 0.48926430E-01 0.28441041E-01 -0.38245898E-03 + 0.90000000 0.00000000 0.00000000 0.00000000 0.13135064E-01 0.10266132E-01 0.11979202E-02 0.15123033E-02 0.15870904E-03 + 0.90000000 0.01010100 0.00000000 0.00000000 0.13091724E-01 0.10222766E-01 0.12011980E-02 0.15097183E-02 0.15804204E-03 + 0.90000000 0.02020200 0.00000000 0.00000000 0.12964145E-01 0.10095094E-01 0.12108877E-02 0.15020920E-02 0.15607176E-03 + 0.90000000 0.03030300 0.00000000 0.00000000 0.12759363E-01 0.98900979E-02 0.12265794E-02 0.14897990E-02 0.15288661E-03 + 0.90000000 0.04040400 0.00000000 0.00000000 0.12488210E-01 0.96185107E-02 0.12476544E-02 0.14734223E-02 0.14862261E-03 + 0.90000000 0.05050500 0.00000000 0.00000000 0.12164164E-01 0.92936462E-02 0.12733683E-02 0.14537009E-02 0.14344866E-03 + 0.90000000 0.06060600 0.00000000 0.00000000 0.11802054E-01 0.89300924E-02 0.13029437E-02 0.14314681E-02 0.13755011E-03 + 0.90000000 0.07070700 0.00000000 0.00000000 0.11416832E-01 0.85424718E-02 0.13356564E-02 0.14075910E-02 0.13111315E-03 + 0.90000000 0.08080800 0.00000000 0.00000000 0.11022568E-01 0.81444315E-02 0.13709064E-02 0.13829179E-02 0.12431197E-03 + 0.90000000 0.09090900 0.00000000 0.00000000 0.10631750E-01 0.77479456E-02 0.14082663E-02 0.13582378E-02 0.11729987E-03 diff --git a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.004.2.dat b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.004.2.dat new file mode 100644 index 0000000000000000000000000000000000000000..9bdc49216a4adc55cb7f3c3101a0df8db6a5fd53 --- /dev/null +++ b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.004.2.dat @@ -0,0 +1,33 @@ +# serial: JuKKR_v3.1-2090-g70a77d11_intel-debug_20220704151248 +# ISPIN= 2 iat 4 +# Re(E) k_x k_y k_z DEN_tot DEN_s,p,...,ns + 0.60000000 0.00000000 0.00000000 0.00000000 0.61098030E+00 0.52130364E+00 0.67200564E-01 0.19091055E-01 0.33850425E-02 + 0.60000000 0.01010100 0.00000000 0.00000000 0.59293166E+00 0.50568604E+00 0.65411130E-01 0.18562217E-01 0.32722719E-02 + 0.60000000 0.02020200 0.00000000 0.00000000 0.54343547E+00 0.46286875E+00 0.60490247E-01 0.17112527E-01 0.29639417E-02 + 0.60000000 0.03030300 0.00000000 0.00000000 0.47397519E+00 0.40281504E+00 0.53546571E-01 0.15079726E-01 0.25338458E-02 + 0.60000000 0.04040400 0.00000000 0.00000000 0.39754616E+00 0.33679170E+00 0.45844002E-01 0.12845603E-01 0.20648581E-02 + 0.60000000 0.05050500 0.00000000 0.00000000 0.32429314E+00 0.27358208E+00 0.38382721E-01 0.10707595E-01 0.16207428E-02 + 0.60000000 0.06060600 0.00000000 0.00000000 0.25997163E+00 0.21815544E+00 0.31745795E-01 0.88337973E-02 0.12365967E-02 + 0.60000000 0.07070700 0.00000000 0.00000000 0.20659630E+00 0.17223577E+00 0.26154657E-01 0.72823716E-02 0.92349905E-03 + 0.60000000 0.08080800 0.00000000 0.00000000 0.16385197E+00 0.13553037E+00 0.21600399E-01 0.60432767E-02 0.67791865E-03 + 0.60000000 0.09090900 0.00000000 0.00000000 0.13033482E+00 0.10680824E+00 0.17961930E-01 0.50748354E-02 0.48980621E-03 + 0.75000000 0.00000000 0.00000000 0.00000000 0.64582444E-02 0.46069177E-02 0.99010252E-03 0.78843552E-03 0.72788595E-04 + 0.75000000 0.01010100 0.00000000 0.00000000 0.64605067E-02 0.46073748E-02 0.99210869E-03 0.78836409E-03 0.72659106E-04 + 0.75000000 0.02020200 0.00000000 0.00000000 0.64674902E-02 0.46089108E-02 0.99814583E-03 0.78816127E-03 0.72272236E-04 + 0.75000000 0.03030300 0.00000000 0.00000000 0.64797840E-02 0.46120184E-02 0.10082716E-02 0.78786138E-03 0.71632687E-04 + 0.75000000 0.04040400 0.00000000 0.00000000 0.64983690E-02 0.46175118E-02 0.10225881E-02 0.78752115E-03 0.70748012E-04 + 0.75000000 0.05050500 0.00000000 0.00000000 0.65246180E-02 0.46265196E-02 0.10412510E-02 0.78721919E-03 0.69628212E-04 + 0.75000000 0.06060600 0.00000000 0.00000000 0.65603010E-02 0.46404781E-02 0.10644823E-02 0.78705536E-03 0.68285207E-04 + 0.75000000 0.07070700 0.00000000 0.00000000 0.66075990E-02 0.46611291E-02 0.10925873E-02 0.78715031E-03 0.66732198E-04 + 0.75000000 0.08080800 0.00000000 0.00000000 0.66691316E-02 0.46905270E-02 0.11259762E-02 0.78764542E-03 0.64982975E-04 + 0.75000000 0.09090900 0.00000000 0.00000000 0.67480055E-02 0.47310599E-02 0.11651911E-02 0.78870328E-03 0.63051160E-04 + 0.90000000 0.00000000 0.00000000 0.00000000 0.69436383E-01 0.61047762E-01 0.15519764E-02 0.58499493E-02 0.98669482E-03 + 0.90000000 0.01010100 0.00000000 0.00000000 0.68752575E-01 0.60413195E-01 0.15641812E-02 0.57984762E-02 0.97672269E-03 + 0.90000000 0.02020200 0.00000000 0.00000000 0.66763815E-01 0.58568104E-01 0.15992883E-02 0.56487035E-02 0.94771864E-03 + 0.90000000 0.03030300 0.00000000 0.00000000 0.63645735E-01 0.55676711E-01 0.16531218E-02 0.54136629E-02 0.90223909E-03 + 0.90000000 0.04040400 0.00000000 0.00000000 0.59653977E-01 0.51977873E-01 0.17197526E-02 0.51123482E-02 0.84400284E-03 + 0.90000000 0.05050500 0.00000000 0.00000000 0.55080927E-01 0.47744464E-01 0.17926728E-02 0.47665304E-02 0.77725936E-03 + 0.90000000 0.06060600 0.00000000 0.00000000 0.50213968E-01 0.43244225E-01 0.18658858E-02 0.43976766E-02 0.70617974E-03 + 0.90000000 0.07070700 0.00000000 0.00000000 0.45304026E-01 0.38710343E-01 0.19346647E-02 0.40246196E-02 0.63439893E-03 + 0.90000000 0.08080800 0.00000000 0.00000000 0.40548057E-01 0.34325148E-01 0.19959000E-02 0.36622470E-02 0.56476193E-03 + 0.90000000 0.09090900 0.00000000 0.00000000 0.36084459E-01 0.30215971E-01 0.20480877E-02 0.33211414E-02 0.49925892E-03 diff --git a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.01.1.dat b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.01.1.dat deleted file mode 100644 index f9f164571c8466f0bd7c68ff299dbdcfe642eecd..0000000000000000000000000000000000000000 --- a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.01.1.dat +++ /dev/null @@ -1,32 +0,0 @@ -# serial: kkrjm_v2.3-64-g8cc70fc_mpi_20180905133238 -# Re(E) Im(E) k_x k_y k_z DEN_tot DEN_s,p,... - 0.600000 0.000995 0.000000 0.000000 0.000000 0.89333783E-02 0.55717359E-02 0.17627339E-02 0.14648501E-02 0.13405839E-03 - 0.600000 0.000995 0.010101 0.000000 0.000000 0.89438766E-02 0.55778636E-02 0.17642394E-02 0.14675907E-02 0.13418292E-03 - 0.600000 0.000995 0.020202 0.000000 0.000000 0.89753818E-02 0.55962172E-02 0.17687871E-02 0.14758204E-02 0.13455708E-03 - 0.600000 0.000995 0.030303 0.000000 0.000000 0.90279260E-02 0.56267105E-02 0.17764710E-02 0.14895622E-02 0.13518232E-03 - 0.600000 0.000995 0.040404 0.000000 0.000000 0.91015690E-02 0.56692084E-02 0.17874507E-02 0.15088498E-02 0.13606010E-03 - 0.600000 0.000995 0.050505 0.000000 0.000000 0.91964087E-02 0.57235403E-02 0.18019555E-02 0.15337223E-02 0.13719053E-03 - 0.600000 0.000995 0.060606 0.000000 0.000000 0.93126003E-02 0.57895227E-02 0.18202902E-02 0.15642167E-02 0.13857060E-03 - 0.600000 0.000995 0.070707 0.000000 0.000000 0.94503851E-02 0.58669908E-02 0.18428429E-02 0.16003591E-02 0.14019222E-03 - 0.600000 0.000995 0.080808 0.000000 0.000000 0.96101362E-02 0.59558439E-02 0.18700954E-02 0.16421568E-02 0.14204014E-03 - 0.600000 0.000995 0.090909 0.000000 0.000000 0.97924232E-02 0.60561067E-02 0.19026352E-02 0.16895911E-02 0.14409023E-03 - 0.750000 0.000995 0.000000 0.000000 0.000000 0.13427852E+00 0.63519869E-01 0.42828995E-01 0.29458342E-01 -0.15286900E-02 - 0.750000 0.000995 0.010101 0.000000 0.000000 0.13426554E+00 0.63922616E-01 0.42561479E-01 0.29288358E-01 -0.15069122E-02 - 0.750000 0.000995 0.020202 0.000000 0.000000 0.13439205E+00 0.65176566E-01 0.41842936E-01 0.28817357E-01 -0.14448125E-02 - 0.750000 0.000995 0.030303 0.000000 0.000000 0.13512227E+00 0.67425511E-01 0.40897673E-01 0.28149731E-01 -0.13506465E-02 - 0.750000 0.000995 0.040404 0.000000 0.000000 0.13715282E+00 0.70934264E-01 0.40026539E-01 0.27426261E-01 -0.12342442E-02 - 0.750000 0.000995 0.050505 0.000000 0.000000 0.14137920E+00 0.76138058E-01 0.39548249E-01 0.26796283E-01 -0.11033876E-02 - 0.750000 0.000995 0.060606 0.000000 0.000000 0.14896384E+00 0.83741195E-01 0.39778487E-01 0.26405369E-01 -0.96120786E-03 - 0.750000 0.000995 0.070707 0.000000 0.000000 0.16157514E+00 0.94915232E-01 0.41060014E-01 0.26404288E-01 -0.80439100E-03 - 0.750000 0.000995 0.080808 0.000000 0.000000 0.18193098E+00 0.11171608E+00 0.43853060E-01 0.26982513E-01 -0.62066961E-03 - 0.750000 0.000995 0.090909 0.000000 0.000000 0.21501900E+00 0.13803399E+00 0.48926430E-01 0.28441041E-01 -0.38245898E-03 - 0.900000 0.000995 0.000000 0.000000 0.000000 0.13135064E-01 0.10266132E-01 0.11979202E-02 0.15123033E-02 0.15870904E-03 - 0.900000 0.000995 0.010101 0.000000 0.000000 0.13091724E-01 0.10222766E-01 0.12011980E-02 0.15097183E-02 0.15804204E-03 - 0.900000 0.000995 0.020202 0.000000 0.000000 0.12964145E-01 0.10095094E-01 0.12108877E-02 0.15020920E-02 0.15607176E-03 - 0.900000 0.000995 0.030303 0.000000 0.000000 0.12759363E-01 0.98900979E-02 0.12265794E-02 0.14897990E-02 0.15288661E-03 - 0.900000 0.000995 0.040404 0.000000 0.000000 0.12488210E-01 0.96185107E-02 0.12476544E-02 0.14734223E-02 0.14862261E-03 - 0.900000 0.000995 0.050505 0.000000 0.000000 0.12164164E-01 0.92936462E-02 0.12733683E-02 0.14537009E-02 0.14344866E-03 - 0.900000 0.000995 0.060606 0.000000 0.000000 0.11802054E-01 0.89300924E-02 0.13029437E-02 0.14314681E-02 0.13755011E-03 - 0.900000 0.000995 0.070707 0.000000 0.000000 0.11416832E-01 0.85424718E-02 0.13356564E-02 0.14075910E-02 0.13111315E-03 - 0.900000 0.000995 0.080808 0.000000 0.000000 0.11022568E-01 0.81444315E-02 0.13709064E-02 0.13829179E-02 0.12431197E-03 - 0.900000 0.000995 0.090909 0.000000 0.000000 0.10631750E-01 0.77479456E-02 0.14082663E-02 0.13582378E-02 0.11729987E-03 diff --git a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.01.2.dat b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.01.2.dat deleted file mode 100644 index c878a336102d87c136896e4efc8dc02c72d5fece..0000000000000000000000000000000000000000 --- a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.01.2.dat +++ /dev/null @@ -1,32 +0,0 @@ -# serial: kkrjm_v2.3-64-g8cc70fc_mpi_20180905133238 -# Re(E) Im(E) k_x k_y k_z DEN_tot DEN_s,p,... - 0.600000 0.000995 0.000000 0.000000 0.000000 0.61098030E+00 0.52130364E+00 0.67200564E-01 0.19091055E-01 0.33850425E-02 - 0.600000 0.000995 0.010101 0.000000 0.000000 0.59293166E+00 0.50568604E+00 0.65411130E-01 0.18562217E-01 0.32722719E-02 - 0.600000 0.000995 0.020202 0.000000 0.000000 0.54343547E+00 0.46286875E+00 0.60490247E-01 0.17112527E-01 0.29639417E-02 - 0.600000 0.000995 0.030303 0.000000 0.000000 0.47397519E+00 0.40281504E+00 0.53546571E-01 0.15079726E-01 0.25338458E-02 - 0.600000 0.000995 0.040404 0.000000 0.000000 0.39754616E+00 0.33679170E+00 0.45844002E-01 0.12845603E-01 0.20648581E-02 - 0.600000 0.000995 0.050505 0.000000 0.000000 0.32429314E+00 0.27358208E+00 0.38382721E-01 0.10707595E-01 0.16207428E-02 - 0.600000 0.000995 0.060606 0.000000 0.000000 0.25997163E+00 0.21815544E+00 0.31745795E-01 0.88337973E-02 0.12365967E-02 - 0.600000 0.000995 0.070707 0.000000 0.000000 0.20659630E+00 0.17223577E+00 0.26154657E-01 0.72823716E-02 0.92349905E-03 - 0.600000 0.000995 0.080808 0.000000 0.000000 0.16385197E+00 0.13553037E+00 0.21600399E-01 0.60432767E-02 0.67791865E-03 - 0.600000 0.000995 0.090909 0.000000 0.000000 0.13033482E+00 0.10680824E+00 0.17961930E-01 0.50748354E-02 0.48980621E-03 - 0.750000 0.000995 0.000000 0.000000 0.000000 0.64582444E-02 0.46069177E-02 0.99010252E-03 0.78843552E-03 0.72788595E-04 - 0.750000 0.000995 0.010101 0.000000 0.000000 0.64605067E-02 0.46073748E-02 0.99210869E-03 0.78836409E-03 0.72659106E-04 - 0.750000 0.000995 0.020202 0.000000 0.000000 0.64674902E-02 0.46089108E-02 0.99814583E-03 0.78816127E-03 0.72272236E-04 - 0.750000 0.000995 0.030303 0.000000 0.000000 0.64797840E-02 0.46120184E-02 0.10082716E-02 0.78786138E-03 0.71632687E-04 - 0.750000 0.000995 0.040404 0.000000 0.000000 0.64983690E-02 0.46175118E-02 0.10225881E-02 0.78752115E-03 0.70748012E-04 - 0.750000 0.000995 0.050505 0.000000 0.000000 0.65246180E-02 0.46265196E-02 0.10412510E-02 0.78721919E-03 0.69628212E-04 - 0.750000 0.000995 0.060606 0.000000 0.000000 0.65603010E-02 0.46404781E-02 0.10644823E-02 0.78705536E-03 0.68285207E-04 - 0.750000 0.000995 0.070707 0.000000 0.000000 0.66075990E-02 0.46611291E-02 0.10925873E-02 0.78715031E-03 0.66732198E-04 - 0.750000 0.000995 0.080808 0.000000 0.000000 0.66691316E-02 0.46905270E-02 0.11259762E-02 0.78764542E-03 0.64982975E-04 - 0.750000 0.000995 0.090909 0.000000 0.000000 0.67480055E-02 0.47310599E-02 0.11651911E-02 0.78870328E-03 0.63051160E-04 - 0.900000 0.000995 0.000000 0.000000 0.000000 0.69436383E-01 0.61047762E-01 0.15519764E-02 0.58499493E-02 0.98669482E-03 - 0.900000 0.000995 0.010101 0.000000 0.000000 0.68752575E-01 0.60413195E-01 0.15641812E-02 0.57984762E-02 0.97672269E-03 - 0.900000 0.000995 0.020202 0.000000 0.000000 0.66763815E-01 0.58568104E-01 0.15992883E-02 0.56487035E-02 0.94771864E-03 - 0.900000 0.000995 0.030303 0.000000 0.000000 0.63645735E-01 0.55676711E-01 0.16531218E-02 0.54136629E-02 0.90223909E-03 - 0.900000 0.000995 0.040404 0.000000 0.000000 0.59653977E-01 0.51977873E-01 0.17197526E-02 0.51123482E-02 0.84400284E-03 - 0.900000 0.000995 0.050505 0.000000 0.000000 0.55080927E-01 0.47744464E-01 0.17926728E-02 0.47665304E-02 0.77725936E-03 - 0.900000 0.000995 0.060606 0.000000 0.000000 0.50213968E-01 0.43244225E-01 0.18658858E-02 0.43976766E-02 0.70617974E-03 - 0.900000 0.000995 0.070707 0.000000 0.000000 0.45304026E-01 0.38710343E-01 0.19346647E-02 0.40246196E-02 0.63439893E-03 - 0.900000 0.000995 0.080808 0.000000 0.000000 0.40548057E-01 0.34325148E-01 0.19959000E-02 0.36622470E-02 0.56476193E-03 - 0.900000 0.000995 0.090909 0.000000 0.000000 0.36084459E-01 0.30215971E-01 0.20480877E-02 0.33211414E-02 0.49925892E-03 diff --git a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.02.1.dat b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.02.1.dat deleted file mode 100644 index b21cfb06bcda44198216fd0a825e9abbeee83d03..0000000000000000000000000000000000000000 --- a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.02.1.dat +++ /dev/null @@ -1,32 +0,0 @@ -# serial: kkrjm_v2.3-64-g8cc70fc_mpi_20180905133238 -# Re(E) Im(E) k_x k_y k_z DEN_tot DEN_s,p,... - 0.600000 0.000995 0.000000 0.000000 0.000000 0.19473662E+00 0.34478295E-02 0.51608501E-02 0.18577637E+00 0.35156221E-03 - 0.600000 0.000995 0.010101 0.000000 0.000000 0.19490859E+00 0.34533122E-02 0.51649045E-02 0.18593941E+00 0.35096444E-03 - 0.600000 0.000995 0.020202 0.000000 0.000000 0.19542425E+00 0.34696737E-02 0.51771365E-02 0.18642824E+00 0.34919308E-03 - 0.600000 0.000995 0.030303 0.000000 0.000000 0.19628271E+00 0.34966519E-02 0.51977576E-02 0.18724198E+00 0.34631339E-03 - 0.600000 0.000995 0.040404 0.000000 0.000000 0.19748248E+00 0.35338038E-02 0.52271372E-02 0.18837911E+00 0.34243235E-03 - 0.600000 0.000995 0.050505 0.000000 0.000000 0.19902138E+00 0.35804975E-02 0.52658291E-02 0.18983736E+00 0.33769576E-03 - 0.600000 0.000995 0.060606 0.000000 0.000000 0.20089651E+00 0.36359031E-02 0.53146081E-02 0.19161371E+00 0.33228408E-03 - 0.600000 0.000995 0.070707 0.000000 0.000000 0.20310425E+00 0.36989852E-02 0.53745199E-02 0.19370433E+00 0.32640678E-03 - 0.600000 0.000995 0.080808 0.000000 0.000000 0.20564045E+00 0.37684992E-02 0.54469427E-02 0.19610471E+00 0.32029508E-03 - 0.600000 0.000995 0.090909 0.000000 0.000000 0.20850075E+00 0.38429967E-02 0.55336630E-02 0.19880990E+00 0.31419322E-03 - 0.750000 0.000995 0.000000 0.000000 0.000000 0.34748701E+01 0.24322406E-01 0.58862389E-01 0.33949013E+01 -0.32159691E-02 - 0.750000 0.000995 0.010101 0.000000 0.000000 0.34595490E+01 0.24553159E-01 0.58749649E-01 0.33794311E+01 -0.31848389E-02 - 0.750000 0.000995 0.020202 0.000000 0.000000 0.34184225E+01 0.25268017E-01 0.58485279E-01 0.33377661E+01 -0.30969323E-02 - 0.750000 0.000995 0.030303 0.000000 0.000000 0.33645368E+01 0.26537946E-01 0.58274496E-01 0.32826906E+01 -0.29663246E-02 - 0.750000 0.000995 0.040404 0.000000 0.000000 0.33157282E+01 0.28493336E-01 0.58418591E-01 0.32316263E+01 -0.28100982E-02 - 0.750000 0.000995 0.050505 0.000000 0.000000 0.32913259E+01 0.31348208E-01 0.59291326E-01 0.32033291E+01 -0.26427405E-02 - 0.750000 0.000995 0.060606 0.000000 0.000000 0.33106552E+01 0.35448993E-01 0.61356831E-01 0.32163221E+01 -0.24727250E-02 - 0.750000 0.000995 0.070707 0.000000 0.000000 0.33939732E+01 0.41372708E-01 0.65255939E-01 0.32896459E+01 -0.23013211E-02 - 0.750000 0.000995 0.080808 0.000000 0.000000 0.35659866E+01 0.50133019E-01 0.72009748E-01 0.34459659E+01 -0.21221236E-02 - 0.750000 0.000995 0.090909 0.000000 0.000000 0.38628148E+01 0.63647865E-01 0.83478961E-01 0.37176070E+01 -0.19190002E-02 - 0.900000 0.000995 0.000000 0.000000 0.000000 0.64100528E-01 0.16005019E-02 0.94838828E-02 0.52960907E-01 0.55237117E-04 - 0.900000 0.000995 0.010101 0.000000 0.000000 0.64041583E-01 0.15990562E-02 0.94474469E-02 0.52940003E-01 0.55076965E-04 - 0.900000 0.000995 0.020202 0.000000 0.000000 0.63867575E-01 0.15948755E-02 0.93401294E-02 0.52877966E-01 0.54603967E-04 - 0.900000 0.000995 0.030303 0.000000 0.000000 0.63586718E-01 0.15884124E-02 0.91676709E-02 0.52776795E-01 0.53839656E-04 - 0.900000 0.000995 0.040404 0.000000 0.000000 0.63211841E-01 0.15803708E-02 0.89389203E-02 0.52639732E-01 0.52817257E-04 - 0.900000 0.000995 0.050505 0.000000 0.000000 0.62759263E-01 0.15716411E-02 0.86649076E-02 0.52471136E-01 0.51578252E-04 - 0.900000 0.000995 0.060606 0.000000 0.000000 0.62247496E-01 0.15632275E-02 0.83577980E-02 0.52276302E-01 0.50168500E-04 - 0.900000 0.000995 0.070707 0.000000 0.000000 0.61695964E-01 0.15561794E-02 0.80298951E-02 0.52061255E-01 0.48634519E-04 - 0.900000 0.000995 0.080808 0.000000 0.000000 0.61123885E-01 0.15515358E-02 0.76928187E-02 0.51832510E-01 0.47020405E-04 - 0.900000 0.000995 0.090909 0.000000 0.000000 0.60549429E-01 0.15502881E-02 0.73569274E-02 0.51596848E-01 0.45365639E-04 diff --git a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.02.2.dat b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.02.2.dat deleted file mode 100644 index a8f22df98003e59cf6c87e3dc611fcb12463f0f6..0000000000000000000000000000000000000000 --- a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.02.2.dat +++ /dev/null @@ -1,32 +0,0 @@ -# serial: kkrjm_v2.3-64-g8cc70fc_mpi_20180905133238 -# Re(E) Im(E) k_x k_y k_z DEN_tot DEN_s,p,... - 0.600000 0.000995 0.000000 0.000000 0.000000 0.11235589E+01 0.33262279E+00 0.22158174E+00 0.56929713E+00 0.57260126E-04 - 0.600000 0.000995 0.010101 0.000000 0.000000 0.10985275E+01 0.32267025E+00 0.21528981E+00 0.56051313E+00 0.54309953E-04 - 0.600000 0.000995 0.020202 0.000000 0.000000 0.10298292E+01 0.29538306E+00 0.19801555E+00 0.53638432E+00 0.46237823E-04 - 0.600000 0.000995 0.030303 0.000000 0.000000 0.93326713E+00 0.25710754E+00 0.17371945E+00 0.50240518E+00 0.34964512E-04 - 0.600000 0.000995 0.040404 0.000000 0.000000 0.82674490E+00 0.21502108E+00 0.14689655E+00 0.46480461E+00 0.22659233E-04 - 0.600000 0.000995 0.050505 0.000000 0.000000 0.72427007E+00 0.17472006E+00 0.12107509E+00 0.42846391E+00 0.11007844E-04 - 0.600000 0.000995 0.060606 0.000000 0.000000 0.63383113E+00 0.13937197E+00 0.98279054E-01 0.39617915E+00 0.95627656E-06 - 0.600000 0.000995 0.070707 0.000000 0.000000 0.55827766E+00 0.11007715E+00 0.79241748E-01 0.36896594E+00 -0.71786812E-05 - 0.600000 0.000995 0.080808 0.000000 0.000000 0.49725211E+00 0.86651041E-01 0.63885477E-01 0.34672906E+00 -0.13471025E-04 - 0.600000 0.000995 0.090909 0.000000 0.000000 0.44889233E+00 0.68310938E-01 0.51747217E-01 0.32885235E+00 -0.18176324E-04 - 0.750000 0.000995 0.000000 0.000000 0.000000 0.32041523E-01 0.21101292E-02 0.37628375E-02 0.26118446E-01 0.50110829E-04 - 0.750000 0.000995 0.010101 0.000000 0.000000 0.32043269E-01 0.21130515E-02 0.37627157E-02 0.26117445E-01 0.50056221E-04 - 0.750000 0.000995 0.020202 0.000000 0.000000 0.32048816E-01 0.21218753E-02 0.37624962E-02 0.26114551E-01 0.49893480E-04 - 0.750000 0.000995 0.030303 0.000000 0.000000 0.32059097E-01 0.21367715E-02 0.37626150E-02 0.26110085E-01 0.49625817E-04 - 0.750000 0.000995 0.040404 0.000000 0.000000 0.32075664E-01 0.21580298E-02 0.37637942E-02 0.26104582E-01 0.49258459E-04 - 0.750000 0.000995 0.050505 0.000000 0.000000 0.32100693E-01 0.21860650E-02 0.37670368E-02 0.26098793E-01 0.48798475E-04 - 0.750000 0.000995 0.060606 0.000000 0.000000 0.32136991E-01 0.22214277E-02 0.37736226E-02 0.26093686E-01 0.48254561E-04 - 0.750000 0.000995 0.070707 0.000000 0.000000 0.32188014E-01 0.22648190E-02 0.37851104E-02 0.26090447E-01 0.47636798E-04 - 0.750000 0.000995 0.080808 0.000000 0.000000 0.32257908E-01 0.23171107E-02 0.38033476E-02 0.26090493E-01 0.46956414E-04 - 0.750000 0.000995 0.090909 0.000000 0.000000 0.32351569E-01 0.23793728E-02 0.38304948E-02 0.26095476E-01 0.46225567E-04 - 0.900000 0.000995 0.000000 0.000000 0.000000 0.79777191E-01 0.25579440E-02 0.58733028E-01 0.18190280E-01 0.29593898E-03 - 0.900000 0.000995 0.010101 0.000000 0.000000 0.79112124E-01 0.25402341E-02 0.58153394E-01 0.18125641E-01 0.29285504E-03 - 0.900000 0.000995 0.020202 0.000000 0.000000 0.77176792E-01 0.24888030E-02 0.56467419E-01 0.17936665E-01 0.28390542E-03 - 0.900000 0.000995 0.030303 0.000000 0.000000 0.74139160E-01 0.24084185E-02 0.53823490E-01 0.17637317E-01 0.26993511E-03 - 0.900000 0.000995 0.040404 0.000000 0.000000 0.70244160E-01 0.23060445E-02 0.50437682E-01 0.17248266E-01 0.25216769E-03 - 0.900000 0.000995 0.050505 0.000000 0.000000 0.65772772E-01 0.21896926E-02 0.46557316E-01 0.16793772E-01 0.23199121E-03 - 0.900000 0.000995 0.060606 0.000000 0.000000 0.61002397E-01 0.20673117E-02 0.42425740E-01 0.16298591E-01 0.21075375E-03 - 0.900000 0.000995 0.070707 0.000000 0.000000 0.56176819E-01 0.19459495E-02 0.38255770E-01 0.15785487E-01 0.18961237E-03 - 0.900000 0.000995 0.080808 0.000000 0.000000 0.51489243E-01 0.18312831E-02 0.34214838E-01 0.15273669E-01 0.16945287E-03 - 0.900000 0.000995 0.090909 0.000000 0.000000 0.47077560E-01 0.17274956E-02 0.30421044E-01 0.14778146E-01 0.15087396E-03 diff --git a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.03.1.dat b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.03.1.dat deleted file mode 100644 index b21cfb06bcda44198216fd0a825e9abbeee83d03..0000000000000000000000000000000000000000 --- a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.03.1.dat +++ /dev/null @@ -1,32 +0,0 @@ -# serial: kkrjm_v2.3-64-g8cc70fc_mpi_20180905133238 -# Re(E) Im(E) k_x k_y k_z DEN_tot DEN_s,p,... - 0.600000 0.000995 0.000000 0.000000 0.000000 0.19473662E+00 0.34478295E-02 0.51608501E-02 0.18577637E+00 0.35156221E-03 - 0.600000 0.000995 0.010101 0.000000 0.000000 0.19490859E+00 0.34533122E-02 0.51649045E-02 0.18593941E+00 0.35096444E-03 - 0.600000 0.000995 0.020202 0.000000 0.000000 0.19542425E+00 0.34696737E-02 0.51771365E-02 0.18642824E+00 0.34919308E-03 - 0.600000 0.000995 0.030303 0.000000 0.000000 0.19628271E+00 0.34966519E-02 0.51977576E-02 0.18724198E+00 0.34631339E-03 - 0.600000 0.000995 0.040404 0.000000 0.000000 0.19748248E+00 0.35338038E-02 0.52271372E-02 0.18837911E+00 0.34243235E-03 - 0.600000 0.000995 0.050505 0.000000 0.000000 0.19902138E+00 0.35804975E-02 0.52658291E-02 0.18983736E+00 0.33769576E-03 - 0.600000 0.000995 0.060606 0.000000 0.000000 0.20089651E+00 0.36359031E-02 0.53146081E-02 0.19161371E+00 0.33228408E-03 - 0.600000 0.000995 0.070707 0.000000 0.000000 0.20310425E+00 0.36989852E-02 0.53745199E-02 0.19370433E+00 0.32640678E-03 - 0.600000 0.000995 0.080808 0.000000 0.000000 0.20564045E+00 0.37684992E-02 0.54469427E-02 0.19610471E+00 0.32029508E-03 - 0.600000 0.000995 0.090909 0.000000 0.000000 0.20850075E+00 0.38429967E-02 0.55336630E-02 0.19880990E+00 0.31419322E-03 - 0.750000 0.000995 0.000000 0.000000 0.000000 0.34748701E+01 0.24322406E-01 0.58862389E-01 0.33949013E+01 -0.32159691E-02 - 0.750000 0.000995 0.010101 0.000000 0.000000 0.34595490E+01 0.24553159E-01 0.58749649E-01 0.33794311E+01 -0.31848389E-02 - 0.750000 0.000995 0.020202 0.000000 0.000000 0.34184225E+01 0.25268017E-01 0.58485279E-01 0.33377661E+01 -0.30969323E-02 - 0.750000 0.000995 0.030303 0.000000 0.000000 0.33645368E+01 0.26537946E-01 0.58274496E-01 0.32826906E+01 -0.29663246E-02 - 0.750000 0.000995 0.040404 0.000000 0.000000 0.33157282E+01 0.28493336E-01 0.58418591E-01 0.32316263E+01 -0.28100982E-02 - 0.750000 0.000995 0.050505 0.000000 0.000000 0.32913259E+01 0.31348208E-01 0.59291326E-01 0.32033291E+01 -0.26427405E-02 - 0.750000 0.000995 0.060606 0.000000 0.000000 0.33106552E+01 0.35448993E-01 0.61356831E-01 0.32163221E+01 -0.24727250E-02 - 0.750000 0.000995 0.070707 0.000000 0.000000 0.33939732E+01 0.41372708E-01 0.65255939E-01 0.32896459E+01 -0.23013211E-02 - 0.750000 0.000995 0.080808 0.000000 0.000000 0.35659866E+01 0.50133019E-01 0.72009748E-01 0.34459659E+01 -0.21221236E-02 - 0.750000 0.000995 0.090909 0.000000 0.000000 0.38628148E+01 0.63647865E-01 0.83478961E-01 0.37176070E+01 -0.19190002E-02 - 0.900000 0.000995 0.000000 0.000000 0.000000 0.64100528E-01 0.16005019E-02 0.94838828E-02 0.52960907E-01 0.55237117E-04 - 0.900000 0.000995 0.010101 0.000000 0.000000 0.64041583E-01 0.15990562E-02 0.94474469E-02 0.52940003E-01 0.55076965E-04 - 0.900000 0.000995 0.020202 0.000000 0.000000 0.63867575E-01 0.15948755E-02 0.93401294E-02 0.52877966E-01 0.54603967E-04 - 0.900000 0.000995 0.030303 0.000000 0.000000 0.63586718E-01 0.15884124E-02 0.91676709E-02 0.52776795E-01 0.53839656E-04 - 0.900000 0.000995 0.040404 0.000000 0.000000 0.63211841E-01 0.15803708E-02 0.89389203E-02 0.52639732E-01 0.52817257E-04 - 0.900000 0.000995 0.050505 0.000000 0.000000 0.62759263E-01 0.15716411E-02 0.86649076E-02 0.52471136E-01 0.51578252E-04 - 0.900000 0.000995 0.060606 0.000000 0.000000 0.62247496E-01 0.15632275E-02 0.83577980E-02 0.52276302E-01 0.50168500E-04 - 0.900000 0.000995 0.070707 0.000000 0.000000 0.61695964E-01 0.15561794E-02 0.80298951E-02 0.52061255E-01 0.48634519E-04 - 0.900000 0.000995 0.080808 0.000000 0.000000 0.61123885E-01 0.15515358E-02 0.76928187E-02 0.51832510E-01 0.47020405E-04 - 0.900000 0.000995 0.090909 0.000000 0.000000 0.60549429E-01 0.15502881E-02 0.73569274E-02 0.51596848E-01 0.45365639E-04 diff --git a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.03.2.dat b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.03.2.dat deleted file mode 100644 index a8f22df98003e59cf6c87e3dc611fcb12463f0f6..0000000000000000000000000000000000000000 --- a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.03.2.dat +++ /dev/null @@ -1,32 +0,0 @@ -# serial: kkrjm_v2.3-64-g8cc70fc_mpi_20180905133238 -# Re(E) Im(E) k_x k_y k_z DEN_tot DEN_s,p,... - 0.600000 0.000995 0.000000 0.000000 0.000000 0.11235589E+01 0.33262279E+00 0.22158174E+00 0.56929713E+00 0.57260126E-04 - 0.600000 0.000995 0.010101 0.000000 0.000000 0.10985275E+01 0.32267025E+00 0.21528981E+00 0.56051313E+00 0.54309953E-04 - 0.600000 0.000995 0.020202 0.000000 0.000000 0.10298292E+01 0.29538306E+00 0.19801555E+00 0.53638432E+00 0.46237823E-04 - 0.600000 0.000995 0.030303 0.000000 0.000000 0.93326713E+00 0.25710754E+00 0.17371945E+00 0.50240518E+00 0.34964512E-04 - 0.600000 0.000995 0.040404 0.000000 0.000000 0.82674490E+00 0.21502108E+00 0.14689655E+00 0.46480461E+00 0.22659233E-04 - 0.600000 0.000995 0.050505 0.000000 0.000000 0.72427007E+00 0.17472006E+00 0.12107509E+00 0.42846391E+00 0.11007844E-04 - 0.600000 0.000995 0.060606 0.000000 0.000000 0.63383113E+00 0.13937197E+00 0.98279054E-01 0.39617915E+00 0.95627656E-06 - 0.600000 0.000995 0.070707 0.000000 0.000000 0.55827766E+00 0.11007715E+00 0.79241748E-01 0.36896594E+00 -0.71786812E-05 - 0.600000 0.000995 0.080808 0.000000 0.000000 0.49725211E+00 0.86651041E-01 0.63885477E-01 0.34672906E+00 -0.13471025E-04 - 0.600000 0.000995 0.090909 0.000000 0.000000 0.44889233E+00 0.68310938E-01 0.51747217E-01 0.32885235E+00 -0.18176324E-04 - 0.750000 0.000995 0.000000 0.000000 0.000000 0.32041523E-01 0.21101292E-02 0.37628375E-02 0.26118446E-01 0.50110829E-04 - 0.750000 0.000995 0.010101 0.000000 0.000000 0.32043269E-01 0.21130515E-02 0.37627157E-02 0.26117445E-01 0.50056221E-04 - 0.750000 0.000995 0.020202 0.000000 0.000000 0.32048816E-01 0.21218753E-02 0.37624962E-02 0.26114551E-01 0.49893480E-04 - 0.750000 0.000995 0.030303 0.000000 0.000000 0.32059097E-01 0.21367715E-02 0.37626150E-02 0.26110085E-01 0.49625817E-04 - 0.750000 0.000995 0.040404 0.000000 0.000000 0.32075664E-01 0.21580298E-02 0.37637942E-02 0.26104582E-01 0.49258459E-04 - 0.750000 0.000995 0.050505 0.000000 0.000000 0.32100693E-01 0.21860650E-02 0.37670368E-02 0.26098793E-01 0.48798475E-04 - 0.750000 0.000995 0.060606 0.000000 0.000000 0.32136991E-01 0.22214277E-02 0.37736226E-02 0.26093686E-01 0.48254561E-04 - 0.750000 0.000995 0.070707 0.000000 0.000000 0.32188014E-01 0.22648190E-02 0.37851104E-02 0.26090447E-01 0.47636798E-04 - 0.750000 0.000995 0.080808 0.000000 0.000000 0.32257908E-01 0.23171107E-02 0.38033476E-02 0.26090493E-01 0.46956414E-04 - 0.750000 0.000995 0.090909 0.000000 0.000000 0.32351569E-01 0.23793728E-02 0.38304948E-02 0.26095476E-01 0.46225567E-04 - 0.900000 0.000995 0.000000 0.000000 0.000000 0.79777191E-01 0.25579440E-02 0.58733028E-01 0.18190280E-01 0.29593898E-03 - 0.900000 0.000995 0.010101 0.000000 0.000000 0.79112124E-01 0.25402341E-02 0.58153394E-01 0.18125641E-01 0.29285504E-03 - 0.900000 0.000995 0.020202 0.000000 0.000000 0.77176792E-01 0.24888030E-02 0.56467419E-01 0.17936665E-01 0.28390542E-03 - 0.900000 0.000995 0.030303 0.000000 0.000000 0.74139160E-01 0.24084185E-02 0.53823490E-01 0.17637317E-01 0.26993511E-03 - 0.900000 0.000995 0.040404 0.000000 0.000000 0.70244160E-01 0.23060445E-02 0.50437682E-01 0.17248266E-01 0.25216769E-03 - 0.900000 0.000995 0.050505 0.000000 0.000000 0.65772772E-01 0.21896926E-02 0.46557316E-01 0.16793772E-01 0.23199121E-03 - 0.900000 0.000995 0.060606 0.000000 0.000000 0.61002397E-01 0.20673117E-02 0.42425740E-01 0.16298591E-01 0.21075375E-03 - 0.900000 0.000995 0.070707 0.000000 0.000000 0.56176819E-01 0.19459495E-02 0.38255770E-01 0.15785487E-01 0.18961237E-03 - 0.900000 0.000995 0.080808 0.000000 0.000000 0.51489243E-01 0.18312831E-02 0.34214838E-01 0.15273669E-01 0.16945287E-03 - 0.900000 0.000995 0.090909 0.000000 0.000000 0.47077560E-01 0.17274956E-02 0.30421044E-01 0.14778146E-01 0.15087396E-03 diff --git a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.04.1.dat b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.04.1.dat deleted file mode 100644 index f9f164571c8466f0bd7c68ff299dbdcfe642eecd..0000000000000000000000000000000000000000 --- a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.04.1.dat +++ /dev/null @@ -1,32 +0,0 @@ -# serial: kkrjm_v2.3-64-g8cc70fc_mpi_20180905133238 -# Re(E) Im(E) k_x k_y k_z DEN_tot DEN_s,p,... - 0.600000 0.000995 0.000000 0.000000 0.000000 0.89333783E-02 0.55717359E-02 0.17627339E-02 0.14648501E-02 0.13405839E-03 - 0.600000 0.000995 0.010101 0.000000 0.000000 0.89438766E-02 0.55778636E-02 0.17642394E-02 0.14675907E-02 0.13418292E-03 - 0.600000 0.000995 0.020202 0.000000 0.000000 0.89753818E-02 0.55962172E-02 0.17687871E-02 0.14758204E-02 0.13455708E-03 - 0.600000 0.000995 0.030303 0.000000 0.000000 0.90279260E-02 0.56267105E-02 0.17764710E-02 0.14895622E-02 0.13518232E-03 - 0.600000 0.000995 0.040404 0.000000 0.000000 0.91015690E-02 0.56692084E-02 0.17874507E-02 0.15088498E-02 0.13606010E-03 - 0.600000 0.000995 0.050505 0.000000 0.000000 0.91964087E-02 0.57235403E-02 0.18019555E-02 0.15337223E-02 0.13719053E-03 - 0.600000 0.000995 0.060606 0.000000 0.000000 0.93126003E-02 0.57895227E-02 0.18202902E-02 0.15642167E-02 0.13857060E-03 - 0.600000 0.000995 0.070707 0.000000 0.000000 0.94503851E-02 0.58669908E-02 0.18428429E-02 0.16003591E-02 0.14019222E-03 - 0.600000 0.000995 0.080808 0.000000 0.000000 0.96101362E-02 0.59558439E-02 0.18700954E-02 0.16421568E-02 0.14204014E-03 - 0.600000 0.000995 0.090909 0.000000 0.000000 0.97924232E-02 0.60561067E-02 0.19026352E-02 0.16895911E-02 0.14409023E-03 - 0.750000 0.000995 0.000000 0.000000 0.000000 0.13427852E+00 0.63519869E-01 0.42828995E-01 0.29458342E-01 -0.15286900E-02 - 0.750000 0.000995 0.010101 0.000000 0.000000 0.13426554E+00 0.63922616E-01 0.42561479E-01 0.29288358E-01 -0.15069122E-02 - 0.750000 0.000995 0.020202 0.000000 0.000000 0.13439205E+00 0.65176566E-01 0.41842936E-01 0.28817357E-01 -0.14448125E-02 - 0.750000 0.000995 0.030303 0.000000 0.000000 0.13512227E+00 0.67425511E-01 0.40897673E-01 0.28149731E-01 -0.13506465E-02 - 0.750000 0.000995 0.040404 0.000000 0.000000 0.13715282E+00 0.70934264E-01 0.40026539E-01 0.27426261E-01 -0.12342442E-02 - 0.750000 0.000995 0.050505 0.000000 0.000000 0.14137920E+00 0.76138058E-01 0.39548249E-01 0.26796283E-01 -0.11033876E-02 - 0.750000 0.000995 0.060606 0.000000 0.000000 0.14896384E+00 0.83741195E-01 0.39778487E-01 0.26405369E-01 -0.96120786E-03 - 0.750000 0.000995 0.070707 0.000000 0.000000 0.16157514E+00 0.94915232E-01 0.41060014E-01 0.26404288E-01 -0.80439100E-03 - 0.750000 0.000995 0.080808 0.000000 0.000000 0.18193098E+00 0.11171608E+00 0.43853060E-01 0.26982513E-01 -0.62066961E-03 - 0.750000 0.000995 0.090909 0.000000 0.000000 0.21501900E+00 0.13803399E+00 0.48926430E-01 0.28441041E-01 -0.38245898E-03 - 0.900000 0.000995 0.000000 0.000000 0.000000 0.13135064E-01 0.10266132E-01 0.11979202E-02 0.15123033E-02 0.15870904E-03 - 0.900000 0.000995 0.010101 0.000000 0.000000 0.13091724E-01 0.10222766E-01 0.12011980E-02 0.15097183E-02 0.15804204E-03 - 0.900000 0.000995 0.020202 0.000000 0.000000 0.12964145E-01 0.10095094E-01 0.12108877E-02 0.15020920E-02 0.15607176E-03 - 0.900000 0.000995 0.030303 0.000000 0.000000 0.12759363E-01 0.98900979E-02 0.12265794E-02 0.14897990E-02 0.15288661E-03 - 0.900000 0.000995 0.040404 0.000000 0.000000 0.12488210E-01 0.96185107E-02 0.12476544E-02 0.14734223E-02 0.14862261E-03 - 0.900000 0.000995 0.050505 0.000000 0.000000 0.12164164E-01 0.92936462E-02 0.12733683E-02 0.14537009E-02 0.14344866E-03 - 0.900000 0.000995 0.060606 0.000000 0.000000 0.11802054E-01 0.89300924E-02 0.13029437E-02 0.14314681E-02 0.13755011E-03 - 0.900000 0.000995 0.070707 0.000000 0.000000 0.11416832E-01 0.85424718E-02 0.13356564E-02 0.14075910E-02 0.13111315E-03 - 0.900000 0.000995 0.080808 0.000000 0.000000 0.11022568E-01 0.81444315E-02 0.13709064E-02 0.13829179E-02 0.12431197E-03 - 0.900000 0.000995 0.090909 0.000000 0.000000 0.10631750E-01 0.77479456E-02 0.14082663E-02 0.13582378E-02 0.11729987E-03 diff --git a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.04.2.dat b/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.04.2.dat deleted file mode 100644 index c878a336102d87c136896e4efc8dc02c72d5fece..0000000000000000000000000000000000000000 --- a/tests/KKRhost/test_inputs/test_12_qdos_bcc_Fe_slab/ref/qdos.04.2.dat +++ /dev/null @@ -1,32 +0,0 @@ -# serial: kkrjm_v2.3-64-g8cc70fc_mpi_20180905133238 -# Re(E) Im(E) k_x k_y k_z DEN_tot DEN_s,p,... - 0.600000 0.000995 0.000000 0.000000 0.000000 0.61098030E+00 0.52130364E+00 0.67200564E-01 0.19091055E-01 0.33850425E-02 - 0.600000 0.000995 0.010101 0.000000 0.000000 0.59293166E+00 0.50568604E+00 0.65411130E-01 0.18562217E-01 0.32722719E-02 - 0.600000 0.000995 0.020202 0.000000 0.000000 0.54343547E+00 0.46286875E+00 0.60490247E-01 0.17112527E-01 0.29639417E-02 - 0.600000 0.000995 0.030303 0.000000 0.000000 0.47397519E+00 0.40281504E+00 0.53546571E-01 0.15079726E-01 0.25338458E-02 - 0.600000 0.000995 0.040404 0.000000 0.000000 0.39754616E+00 0.33679170E+00 0.45844002E-01 0.12845603E-01 0.20648581E-02 - 0.600000 0.000995 0.050505 0.000000 0.000000 0.32429314E+00 0.27358208E+00 0.38382721E-01 0.10707595E-01 0.16207428E-02 - 0.600000 0.000995 0.060606 0.000000 0.000000 0.25997163E+00 0.21815544E+00 0.31745795E-01 0.88337973E-02 0.12365967E-02 - 0.600000 0.000995 0.070707 0.000000 0.000000 0.20659630E+00 0.17223577E+00 0.26154657E-01 0.72823716E-02 0.92349905E-03 - 0.600000 0.000995 0.080808 0.000000 0.000000 0.16385197E+00 0.13553037E+00 0.21600399E-01 0.60432767E-02 0.67791865E-03 - 0.600000 0.000995 0.090909 0.000000 0.000000 0.13033482E+00 0.10680824E+00 0.17961930E-01 0.50748354E-02 0.48980621E-03 - 0.750000 0.000995 0.000000 0.000000 0.000000 0.64582444E-02 0.46069177E-02 0.99010252E-03 0.78843552E-03 0.72788595E-04 - 0.750000 0.000995 0.010101 0.000000 0.000000 0.64605067E-02 0.46073748E-02 0.99210869E-03 0.78836409E-03 0.72659106E-04 - 0.750000 0.000995 0.020202 0.000000 0.000000 0.64674902E-02 0.46089108E-02 0.99814583E-03 0.78816127E-03 0.72272236E-04 - 0.750000 0.000995 0.030303 0.000000 0.000000 0.64797840E-02 0.46120184E-02 0.10082716E-02 0.78786138E-03 0.71632687E-04 - 0.750000 0.000995 0.040404 0.000000 0.000000 0.64983690E-02 0.46175118E-02 0.10225881E-02 0.78752115E-03 0.70748012E-04 - 0.750000 0.000995 0.050505 0.000000 0.000000 0.65246180E-02 0.46265196E-02 0.10412510E-02 0.78721919E-03 0.69628212E-04 - 0.750000 0.000995 0.060606 0.000000 0.000000 0.65603010E-02 0.46404781E-02 0.10644823E-02 0.78705536E-03 0.68285207E-04 - 0.750000 0.000995 0.070707 0.000000 0.000000 0.66075990E-02 0.46611291E-02 0.10925873E-02 0.78715031E-03 0.66732198E-04 - 0.750000 0.000995 0.080808 0.000000 0.000000 0.66691316E-02 0.46905270E-02 0.11259762E-02 0.78764542E-03 0.64982975E-04 - 0.750000 0.000995 0.090909 0.000000 0.000000 0.67480055E-02 0.47310599E-02 0.11651911E-02 0.78870328E-03 0.63051160E-04 - 0.900000 0.000995 0.000000 0.000000 0.000000 0.69436383E-01 0.61047762E-01 0.15519764E-02 0.58499493E-02 0.98669482E-03 - 0.900000 0.000995 0.010101 0.000000 0.000000 0.68752575E-01 0.60413195E-01 0.15641812E-02 0.57984762E-02 0.97672269E-03 - 0.900000 0.000995 0.020202 0.000000 0.000000 0.66763815E-01 0.58568104E-01 0.15992883E-02 0.56487035E-02 0.94771864E-03 - 0.900000 0.000995 0.030303 0.000000 0.000000 0.63645735E-01 0.55676711E-01 0.16531218E-02 0.54136629E-02 0.90223909E-03 - 0.900000 0.000995 0.040404 0.000000 0.000000 0.59653977E-01 0.51977873E-01 0.17197526E-02 0.51123482E-02 0.84400284E-03 - 0.900000 0.000995 0.050505 0.000000 0.000000 0.55080927E-01 0.47744464E-01 0.17926728E-02 0.47665304E-02 0.77725936E-03 - 0.900000 0.000995 0.060606 0.000000 0.000000 0.50213968E-01 0.43244225E-01 0.18658858E-02 0.43976766E-02 0.70617974E-03 - 0.900000 0.000995 0.070707 0.000000 0.000000 0.45304026E-01 0.38710343E-01 0.19346647E-02 0.40246196E-02 0.63439893E-03 - 0.900000 0.000995 0.080808 0.000000 0.000000 0.40548057E-01 0.34325148E-01 0.19959000E-02 0.36622470E-02 0.56476193E-03 - 0.900000 0.000995 0.090909 0.000000 0.000000 0.36084459E-01 0.30215971E-01 0.20480877E-02 0.33211414E-02 0.49925892E-03