source: tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_IndexedEnergy.dat@ cd5aa0

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 Candidate_v1.7.0 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since cd5aa0 was 6531a7, checked in by Frederik Heber <heber@…>, 12 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: 4.2 KB
RevLine 
[6531a7]1index level keyset energy_total_value energy_nuclear_repulsion_value energy_electron_coulomb_value energy_electron_exchange_value energy_correlation_value energy_overlap_value energy_kinetic_value energy_hcore_value energy_total_contribution energy_nuclear_repulsion_contribution energy_electron_coulomb_contribution energy_electron_exchange_contribution energy_correlation_contribution energy_overlap_contribution energy_kinetic_contribution energy_hcore_contribution
20 1 {0} -40.18038993 13.43691297 32.61702034 -6.564735648 0 5 40.20993604 -119.8795236 -40.18038993 13.43691297 32.61702034 -6.564735648 0 5 40.20993604 -119.8795236
31 1 {1} -40.18037566 13.43284734 32.61287197 -6.564210629 0 5 40.20807435 -119.8699587 -40.18037566 13.43284734 32.61287197 -6.564210629 0 5 40.20807435 -119.8699587
42 1 {6} -40.18038816 13.43640541 32.61650248 -6.564670102 0 5 40.20970359 -119.8783295 -40.18038816 13.43640541 32.61650248 -6.564670102 0 5 40.20970359 -119.8783295
53 1 {7} -40.18037566 13.43284739 32.61287198 -6.564210625 0 5 40.20807436 -119.8699588 -40.18037566 13.43284739 32.61287198 -6.564210625 0 5 40.20807436 -119.8699588
64 1 {12} -40.1803882 13.43640539 32.61650249 -6.564670114 0 5 40.2097036 -119.8783296 -40.1803882 13.43640539 32.61650249 -6.564670114 0 5 40.2097036 -119.8783296
75 1 {13} -40.18037741 13.4333549 32.61338975 -6.564276169 0 5 40.20830681 -119.8711527 -40.18037741 13.4333549 32.61338975 -6.564276169 0 5 40.20830681 -119.8711527
86 2 {0,1} -79.19642678 42.35948136 80.10518334 -12.46958252 0 9 79.30588659 -268.4973955 1.164338809 15.48972104 14.87529104 0.6593637551 0 -1 -1.112123801 -28.74791322
97 2 {1,6} -79.19642785 42.35875999 80.10443682 -12.46951436 0 9 79.30563755 -268.4957479 1.16433598 15.48950723 14.87506237 0.6593663752 0 -1 -1.112140392 -28.74745961
108 2 {6,7} -79.19643465 42.34889743 80.09464967 -12.46914677 0 9 79.30410062 -268.4749356 1.164329166 15.47964462 14.8652752 0.6597339595 0 -1 -1.113677327 -28.72664729
119 2 {7,12} -79.19642787 42.35876 80.10443681 -12.46951436 0 9 79.30563757 -268.4957479 1.164335984 15.48950723 14.87506234 0.6593663753 0 -1 -1.112140388 -28.74745958
1210 2 {12,13} -79.1964268 42.35948134 80.10518329 -12.46958253 0 9 79.30588661 -268.4973955 1.164338811 15.48972106 14.87529105 0.6593637551 0 -1 -1.112123801 -28.74791325
1311 3 {0,1,6} -118.2143337 83.02424587 139.3349982 -18.37392136 0 13 118.4061881 -440.6058446 -0.00185473094 11.73885186 11.73825005 0.000964883186 0 4.440892099e-14 0.002738355094 -23.48265988
1412 3 {1,6,7} -118.2143329 83.00532869 139.3159874 -18.3730179 0 13 118.4027407 -440.5653718 -0.001858588768 11.73407669 11.73340335 0.0009731205297 0 -2.664535259e-15 0.002706131245 -23.47301788
1513 3 {6,7,12} -118.2143443 83.00921025 139.3199987 -18.37347761 0 13 118.4043588 -440.5744344 -0.001857447363 11.73440021 11.73378416 0.0009728981724 0 3.730349363e-14 0.002694994925 -23.4737097
1614 3 {7,12,13} -118.2143223 83.02036394 139.3309866 -18.37346168 0 13 118.4045701 -440.5967813 -0.001855863659 11.73852798 11.73786894 0.0009650996739 0 3.019806627e-14 0.002749521626 -23.48196741
1715 4 {0,1,6,7} -157.2317294 131.5769343 206.4667833 -24.27836282 0 17 157.5063969 -628.5034811 0.0005093680056 7.906119722 7.920234521 -0.0009379134801 0 -1.154631946e-14 0.003105580804 -15.82801254
1816 4 {1,6,7,12} -157.2317328 131.5720127 206.4618851 -24.27828635 0 17 157.5061042 -628.4934484 0.0005098108832 7.90637118 7.92054877 -0.0009376090888 0 -7.105427358e-14 0.003105269555 -15.8285778
1917 4 {6,7,12,13} -157.2317294 131.5769339 206.466783 -24.27836283 0 17 157.5063969 -628.5034804 0.0005093666459 7.906119734 7.92023458 -0.0009379106704 0 -5.684341886e-14 0.003105571757 -15.82801261
2018 5 {0,1,6,7,12} -196.249041 186.4739652 279.9482597 -30.18381183 0 21 196.6107057 -829.0981598 8.824046128e-05 6.330346864 6.335578619 -0.0001805574638 0 7.371880884e-14 0.0009453704492 -12.66660206
2119 5 {1,6,7,12,13} -196.2490297 186.4700285 279.9441482 -30.18335192 0 21 196.6090866 -829.0889411 8.813837205e-05 6.330292143 6.33547872 -0.0001803421307 0 3.375077995e-14 0.0009443591979 -12.66644674
2220 6 {0,1,6,7,12,13} -235.2663343 246.4308225 358.49334 -36.08884479 0 25 235.713895 -1039.815547 3.68005297e-06 5.058841552 5.062817253 3.261022049e-05 0 -1.421085472e-14 0.0002068198188 -10.12189456
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