source: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_VMGEnergy.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: 2.4 KB
Line 
1level sampled_potential both_sampled_potential nuclei_long electron_long
22 SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 2.362157486,2.362157486,2.362157486, window ending at 30.70804731,18.89725989,18.89725989, level of 4 and integrated value of 329.4344137 SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 0,0,0, window ending at 37.79451977,37.79451977,37.79451977, level of 4 and integrated value of 1.460704944e-12 -59.76007364 -180.0753376
33 SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 2.362157486,2.362157486,2.362157486, window ending at 30.70804731,18.89725989,18.89725989, level of 4 and integrated value of 384.35953 SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 0,0,0, window ending at 37.79451977,37.79451977,37.79451977, level of 4 and integrated value of 2.492202344e-14 -59.73297808 -207.9378282
44 SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 2.362157486,2.362157486,2.362157486, window ending at 30.70804731,18.89725989,18.89725989, level of 4 and integrated value of 404.1134181 SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 0,0,0, window ending at 37.79451977,37.79451977,37.79451977, level of 4 and integrated value of 2.76428682e-13 -59.57506356 -217.7146657
55 SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 2.362157486,2.362157486,2.362157486, window ending at 30.70804731,18.89725989,18.89725989, level of 4 and integrated value of 411.7119642 SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 0,0,0, window ending at 37.79451977,37.79451977,37.79451977, level of 4 and integrated value of -8.319840265e-13 -59.6463355 -221.4570609
66 SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 2.362157486,2.362157486,2.362157486, window ending at 30.70804731,18.89725989,18.89725989, level of 4 and integrated value of 413.5641791 SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 0,0,0, window ending at 37.79451977,37.79451977,37.79451977, level of 4 and integrated value of -8.673778726e-13 -59.71208416 -222.2653982
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