source: tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_IndexedEnergy.dat@ aa55d0

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 aa55d0 was c8d13f5, checked in by Frederik Heber <heber@…>, 12 years ago

Summed up results are now handed-over to FragmentationResultContainer by AnalyseFragmentationResultsAction.

  • we do not use fusion::maps here but write out real maps with IndexSet::ptr to MPQCData (but we fill in only energy_t.total so far).
  • TESTFIX: index was not written and tab/newline-hiccup in .._IndexedEnergy.dat
  • Property mode set to 100644
File size: 4.2 KB
Line 
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 20.10496802 -59.93976181 -40.18038993 13.43691297 32.61702034 -6.564735648 0 5 20.10496802 -59.93976181
31 1 {1} -40.18037566 13.43284734 32.61287197 -6.564210629 0 5 20.10403717 -59.93497935 -40.18037566 13.43284734 32.61287197 -6.564210629 0 5 20.10403717 -59.93497935
42 1 {6} -40.18038816 13.43640541 32.61650248 -6.564670102 0 5 20.1048518 -59.93916477 -40.18038816 13.43640541 32.61650248 -6.564670102 0 5 20.1048518 -59.93916477
53 1 {7} -40.18037566 13.43284739 32.61287198 -6.564210625 0 5 20.10403718 -59.93497938 -40.18037566 13.43284739 32.61287198 -6.564210625 0 5 20.10403718 -59.93497938
64 1 {12} -40.1803882 13.43640539 32.61650249 -6.564670114 0 5 20.1048518 -59.93916478 -40.1803882 13.43640539 32.61650249 -6.564670114 0 5 20.1048518 -59.93916478
75 1 {13} -40.18037741 13.4333549 32.61338975 -6.564276169 0 5 20.10415341 -59.93557635 -40.18037741 13.4333549 32.61338975 -6.564276169 0 5 20.10415341 -59.93557635
86 2 {0,1} -79.19642678 42.35948136 80.10518334 -12.46958252 0 9 39.6529433 -134.2486978 1.164338809 15.48972104 14.87529104 0.6593637551 0 -1 -0.5560619005 -14.37395661
97 2 {1,6} -79.19642785 42.35875999 80.10443682 -12.46951436 0 9 39.65281877 -134.2478739 1.16433598 15.48950723 14.87506237 0.6593663752 0 -1 -0.556070196 -14.3737298
108 2 {6,7} -79.19643465 42.34889743 80.09464967 -12.46914677 0 9 39.65205031 -134.2374678 1.164329166 15.47964462 14.8652752 0.6597339595 0 -1 -0.5568386634 -14.36332365
119 2 {7,12} -79.19642787 42.35876 80.10443681 -12.46951436 0 9 39.65281878 -134.2478739 1.164335984 15.48950723 14.87506234 0.6593663753 0 -1 -0.556070194 -14.37372979
1210 2 {12,13} -79.1964268 42.35948134 80.10518329 -12.46958253 0 9 39.6529433 -134.2486978 1.164338811 15.48972106 14.87529105 0.6593637551 0 -1 -0.5560619006 -14.37395663
1311 3 {0,1,6} -118.2143337 83.02424587 139.3349982 -18.37392136 0 13 59.20309407 -220.3029223 -0.00185473094 11.73885186 11.73825005 0.0009648831856 0 6.128431096e-14 0.001369177547 -11.74132994
1412 3 {1,6,7} -118.2143329 83.00532869 139.3159874 -18.3730179 0 13 59.20137036 -220.2826859 -0.001858588768 11.73407669 11.73340335 0.0009731205293 0 2.220446049e-14 0.001353065623 -11.73650894
1513 3 {6,7,12} -118.2143443 83.00921025 139.3199987 -18.37347761 0 13 59.20217941 -220.2872172 -0.001857447363 11.73440021 11.73378416 0.0009728981725 0 -1.776356839e-15 0.001347497463 -11.73685485
1614 3 {7,12,13} -118.2143223 83.02036394 139.3309866 -18.37346168 0 13 59.20228505 -220.2983906 -0.00185586366 11.73852798 11.73786894 0.0009650996732 0 4.52970994e-14 0.001374760814 -11.7409837
1715 4 {0,1,6,7} -157.2317294 131.5769343 206.4667833 -24.27836282 0 17 78.75319844 -314.2517405 0.0005093680071 7.906119722 7.920234521 -0.0009379134797 0 -1.367794766e-13 0.001552790401 -7.914006271
1816 4 {1,6,7,12} -157.2317328 131.5720127 206.4618851 -24.27828635 0 17 78.75305209 -314.2467242 0.0005098108823 7.90637118 7.92054877 -0.0009376090888 0 4.440892099e-15 0.001552634778 -7.9142889
1917 4 {6,7,12,13} -157.2317294 131.5769339 206.466783 -24.27836283 0 17 78.75319846 -314.2517402 0.0005093666463 7.906119734 7.92023458 -0.0009379106696 0 -9.769962617e-15 0.001552785876 -7.914006304
2018 5 {0,1,6,7,12} -196.249041 186.4739652 279.9482597 -30.18381183 0 21 98.30535286 -414.5490799 8.824046188e-05 6.330346864 6.335578619 -0.0001805574638 0 6.039613254e-14 0.0004726852261 -6.333301028
2119 5 {1,6,7,12,13} -196.2490297 186.4700285 279.9441482 -30.18335192 0 21 98.30454332 -414.5444706 8.813837279e-05 6.330292143 6.33547872 -0.0001803421296 0 -7.016609516e-14 0.0004721795945 -6.333223371
2220 6 {0,1,6,7,12,13} -235.2663343 246.4308225 358.49334 -36.08884479 0 25 117.8569475 -519.9077735 3.680050327e-06 5.058841552 5.062817253 3.261021964e-05 0 -2.842170943e-14 0.000103409913 -5.060947278
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