source: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Eigenhistogram.dat@ fe02bf

Last change on this file since fe02bf was 6531a7, checked in by Frederik Heber <heber@…>, 11 years ago

Split regression test on analysing long range results into OBC and PBC type.

  • TESTFIX: Exchanged OBC long range results file, too, as mpqc and calculated substantially changed.. and makes more sense now, e.g. mixed contribution now has opposite sign w.r.t to nuclei and electron parts.
  • this is preparatory for upcoming change to level 1 summation.
  • Property mode set to 100644
File size: 4.1 KB
Line 
1level energy_eigenhistogram
21 (-11.70744928,0.001976320932) (-11.20744928,11.99802368) (-10.70744928,0) (-10.20744928,0) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,0) (-2.707449281,0) (-2.207449281,0) (-1.707449281,0.001976320932) (-1.207449281,12.00395264) (-0.7074492809,35.99604736) (-0.2074492809,12.0098816) (0.2925507191,71.99604736) (0.7925507191,47.99407104) (1.292550719,11.99802368) (1.792550719,0) (2.292550719,0)
32 (-11.70744928,0.003685861886) (-11.20744928,12.17781742) (-10.70744928,-0.181503283) (-10.20744928,0) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,0) (-2.707449281,0) (-2.207449281,0) (-1.707449281,0.003685861886) (-1.207449281,12.09556905) (-0.7074492809,26.35563484) (-0.2074492809,1.468810822) (0.2925507191,43.27336853) (0.7925507191,57.53262989) (1.292550719,11.45180429) (1.792550719,-0.181503283) (2.292550719,0) (2.792550719,0)
43 (-11.70744928,0.007783111291) (-11.20744928,12.36882009) (-10.70744928,-0.3798269216) (-10.20744928,0.003223718125) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,0) (-2.707449281,0) (-2.207449281,0) (-1.707449281,0.007783111291) (-1.207449281,12.29517242) (-0.7074492809,26.55859149) (-0.2074492809,1.249749068) (0.2925507191,51.41679121) (0.7925507191,42.14259129) (1.292550719,10.8575111) (1.792550719,7.468586591) (2.292550719,0.003223718125) (2.792550719,0) (3.292550719,0)
54 (-12.20744928,-2.215320106e-05) (-11.70744928,0.002492152413) (-11.20744928,12.13053389) (-10.70744928,-0.1335224721) (-10.20744928,0.0005185817927) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,0) (-2.707449281,0) (-2.207449281,-2.215320106e-05) (-1.707449281,0.002445651259) (-1.207449281,12.04460983) (-0.7074492809,26.42232616) (-0.2074492809,13.19277798) (0.2925507191,33.09329349) (0.7925507191,51.83543782) (1.292550719,13.55406042) (1.792550719,1.854552218) (2.292550719,0.0005185817927) (2.792550719,0) (3.292550719,0)
65 (-12.70744928,5.889258752e-08) (-12.20744928,-1.065655204e-05) (-11.70744928,0.003131304404) (-11.20744928,12.13875486) (-10.70744928,-0.1423942722) (-10.20744928,0.0005187075268) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,0) (-2.707449281,5.889258752e-08) (-2.207449281,-1.053293761e-05) (-1.707449281,0.003112041016) (-1.207449281,12.0540051) (-0.7074492809,26.34899351) (-0.2074492809,9.368117523) (0.2925507191,36.9742001) (0.7925507191,47.92390992) (1.292550719,17.49057198) (1.792550719,1.836581586) (2.292550719,0.0005187075268) (2.792550719,0) (3.292550719,0)
76 (-13.20744928,-5.428523274e-11) (-12.70744928,5.172117192e-08) (-12.20744928,-9.873433094e-06) (-11.70744928,0.003295841525) (-11.20744928,12.14534752) (-10.70744928,-0.1492264769) (-10.20744928,0.0005929349563) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,-5.428523274e-11) (-2.707449281,5.160722863e-08) (-2.207449281,-9.76772424e-06) (-1.707449281,0.003278559545) (-1.207449281,12.0610302) (-0.7074492809,26.35938724) (-0.2074492809,9.354924929) (0.2925507191,36.96968553) (0.7925507191,45.95357038) (1.292550719,17.49538642) (1.792550719,3.802153525) (2.292550719,0.0005929349563) (2.792550719,0) (3.292550719,0)
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