source: tests/regression/Fragmentation/AnalyseFragmentationResults/post/BondFragment_Eigenhistogram.dat@ 5c867e

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 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 5c867e was 5c867e, checked in by Frederik Heber <heber@…>, 12 years ago

Added new SetValue Eigenvalues to just add up the set of eigenvalues.
  • Property mode set to 100644
File size: 4.2 KB
Line 
1level energy_eigenhistogram
21 (-11.70746902,0.0003956792082) (-11.20746902,13.99960429) (-10.70746902,3.231621548e-08) (-10.20746902,0) (-9.707469019,0) (-9.207469019,0) (-8.707469019,0) (-8.207469019,0) (-7.707469019,0) (-7.207469019,0) (-6.707469019,0) (-6.207469019,0) (-5.707469019,0) (-5.207469019,0) (-4.707469019,0) (-4.207469019,0) (-3.707469019,0) (-3.207469019,0) (-2.707469019,0) (-2.207469019,0) (-1.707469019,0.0003956792082) (-1.207469019,14.00079133) (-0.7074690192,41.99920858) (-0.2074690192,14.00197846) (0.2925309808,83.99920848) (0.7925309808,55.99881303) (1.292530981,13.99960442) (1.792530981,3.231621548e-08) (2.292530981,0) (2.792530981,0)
32 (-11.70746902,0.002442505471) (-11.20746902,14.21694662) (-10.70746902,-0.2193891236) (-10.20746902,0) (-9.707469019,0) (-9.207469019,0) (-8.707469019,0) (-8.207469019,0) (-7.707469019,0) (-7.207469019,0) (-6.707469019,0) (-6.207469019,0) (-5.707469019,0) (-5.207469019,0) (-4.707469019,0) (-4.207469019,0) (-3.707469019,0) (-3.207469019,0) (-2.707469019,0) (-2.207469019,0) (-1.707469019,0.002442505471) (-1.207469019,14.11335834) (-0.7074690192,30.43389324) (-0.2074690192,1.351602683) (0.2925309808,49.5357238) (0.7925309808,67.44297844) (1.292530981,13.33939012) (1.792530981,-0.2193891236) (2.292530981,0) (2.792530981,0)
43 (-11.70746902,0.007592808513) (-11.20746902,14.45741407) (-10.70746902,-0.4690892037) (-10.20746902,0.00408232943) (-9.707469019,0) (-9.207469019,0) (-8.707469019,0) (-8.207469019,0) (-7.707469019,0) (-7.207469019,0) (-6.707469019,0) (-6.207469019,0) (-5.707469019,0) (-5.207469019,0) (-4.707469019,0) (-4.207469019,0) (-3.707469019,0) (-3.207469019,0) (-2.707469019,0) (-2.207469019,0) (-1.707469019,0.007592808513) (-1.207469019,14.36463669) (-0.7074690192,30.68938772) (-0.2074690192,1.073984438) (0.2925309808,59.72158924) (0.7925309808,48.2072935) (1.292530981,12.58950356) (1.792530981,9.341929707) (2.292530981,0.00408232943) (2.792530981,0) (3.292530981,0)
54 (-12.20746902,-2.973821857e-05) (-11.70746902,0.0005102188022) (-11.20746902,14.13749121) (-10.70746902,-0.1384087451) (-10.20746902,0.0004370593375) (-9.707469019,0) (-9.207469019,0) (-8.707469019,0) (-8.207469019,0) (-7.707469019,0) (-7.207469019,0) (-6.707469019,0) (-6.207469019,0) (-5.707469019,0) (-5.207469019,0) (-4.707469019,0) (-4.207469019,0) (-3.707469019,0) (-3.207469019,0) (-2.707469019,0) (-2.207469019,-2.973821857e-05) (-1.707469019,0.000447787411) (-1.207469019,14.02828415) (-0.7074690192,30.50316163) (-0.2074690192,16.97394128) (0.2925309808,33.25871677) (0.7925309808,57.93431133) (1.292530981,21.44232959) (1.792530981,1.85840015) (2.292530981,0.0004370593375) (2.792530981,0) (3.292530981,0)
65 (-12.70746902,8.744050942e-08) (-12.20746902,-1.257531998e-05) (-11.70746902,0.001479707288) (-11.20746902,14.15064127) (-10.70746902,-0.1525536831) (-10.20746902,0.0004451929408) (-9.707469019,0) (-9.207469019,0) (-8.707469019,0) (-8.207469019,0) (-7.707469019,0) (-7.207469019,0) (-6.707469019,0) (-6.207469019,0) (-5.707469019,0) (-5.207469019,0) (-4.707469019,0) (-4.207469019,0) (-3.707469019,0) (-3.207469019,0) (-2.707469019,8.744050942e-08) (-2.207469019,-1.239173573e-05) (-1.707469019,0.001457901542) (-1.207469019,14.04323143) (-0.7074690192,30.39545682) (-0.2074690192,11.2645627) (0.2925309808,41.11497403) (0.7925309808,55.91044246) (1.292530981,21.43892966) (1.792530981,1.830512125) (2.292530981,0.0004451929408) (2.792530981,0) (3.292530981,0)
76 (-13.20746902,-1.066653894e-10) (-12.70746902,7.414913784e-08) (-12.20746902,-1.099893934e-05) (-11.70746902,0.001790699631) (-11.20746902,14.16280589) (-10.70746902,-0.1651645208) (-10.20746902,0.0005788591336) (-9.707469019,0) (-9.207469019,0) (-8.707469019,0) (-8.207469019,0) (-7.707469019,0) (-7.207469019,0) (-6.707469019,0) (-6.207469019,0) (-5.707469019,0) (-5.207469019,0) (-4.707469019,0) (-4.207469019,0) (-3.707469019,0) (-3.207469019,-1.066653894e-10) (-2.707469019,7.392518107e-08) (-2.207469019,-1.08488709e-05) (-1.707469019,0.001772896992) (-1.207469019,14.05621558) (-0.7074690192,30.4144961) (-0.2074690192,11.24090569) (0.2925309808,41.10302674) (0.7925309808,51.96772792) (1.292530981,21.45210465) (1.792530981,5.763182333) (2.292530981,0.0005788591336) (2.792530981,0) (3.292530981,0)
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