Changeset c8d13f5
- Timestamp:
- Oct 17, 2013, 7:24:25 AM (11 years ago)
- Branches:
- 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
- Children:
- 16893f
- Parents:
- 47cee7
- git-author:
- Frederik Heber <heber@…> (09/28/13 09:35:15)
- git-committer:
- Frederik Heber <heber@…> (10/17/13 07:24:25)
- Files:
-
- 9 edited
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src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp (modified) (1 diff)
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src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp (modified) (1 diff)
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src/Fragmentation/Summation/Containers/FragmentationResultContainer.hpp (modified) (7 diffs)
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src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp (modified) (2 diffs)
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src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.hpp (modified) (1 diff)
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src/Fragmentation/Summation/IndexSet.hpp (modified) (3 diffs)
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src/Fragmentation/Summation/writeIndexedTable.hpp (modified) (2 diffs)
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tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_IndexedEnergy.dat (modified) (1 diff)
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tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_IndexedEnergy.dat (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
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src/Actions/FragmentationAction/AnalyseFragmentationResultsAction.cpp
r47cee7 rc8d13f5 535 535 printReceivedShortResults(shortrangeresults); 536 536 printReceivedShortResultsPerIndex(shortrangeresults); 537 // add summed results to container 538 container.addShortRangeSummedResults(shortrangeresults.getSummedShortRangeResults()); 537 539 538 540 /// now do we need to calculate the cycle contribution -
src/Fragmentation/Summation/Containers/FragmentationResultContainer.cpp
r47cee7 rc8d13f5 96 96 } 97 97 98 void FragmentationResultContainer::addShortRangeSummedResults( 99 const FragmentationShortRangeResults::summedshortrange_t &_summedshortrange 100 ) 101 { 102 OBSERVE; 103 summedshortrange.insert(_summedshortrange.begin(), _summedshortrange.end()); 104 } 105 98 106 #ifdef HAVE_VMG 99 107 const FragmentationResultContainer::longrangedata_t& -
src/Fragmentation/Summation/Containers/FragmentationResultContainer.hpp
r47cee7 rc8d13f5 29 29 30 30 #include "Fragmentation/KeySetsContainer.hpp" 31 #include "Fragmentation/Summation/IndexSet.hpp" 32 #include "Fragmentation/Summation/Containers/FragmentationShortRangeResults.hpp" 31 33 #include "Fragmentation/Summation/Containers/MPQCData.hpp" 34 #include "Fragmentation/Summation/Containers/MPQCDataMap.hpp" 32 35 #ifdef HAVE_VMG 33 36 #include "Fragmentation/Summation/Containers/VMGData.hpp" … … 94 97 ); 95 98 99 /** Adds a a set of summed short range results. 100 * 101 * Adds all the containers to the ones present in this instance. 102 * 103 * \param _summedshortrange energy results per index set 104 */ 105 void addShortRangeSummedResults( 106 const FragmentationShortRangeResults::summedshortrange_t &_summedshortrange 107 ); 108 96 109 /** Adds given cycles to internal keyset list. 97 110 * … … 111 124 forcekeysets.clear(); 112 125 shortrangedata.clear(); 126 summedshortrange.clear(); 113 127 #ifdef HAVE_VMG 114 128 longrangedata.clear(); … … 121 135 const KeySetsContainer &getForceKeySets() const { return forcekeysets; } 122 136 const shortrangedata_t& getShortRangeResults() const { return shortrangedata; } 137 const FragmentationShortRangeResults::summedshortrange_t& getShortRangeSummedResults() const { return summedshortrange; } 123 138 #ifdef HAVE_VMG 124 139 const longrangedata_t& getLongRangeResults() const; … … 141 156 //! container of all cycle keysets 142 157 KeySetsContainer cycles; 158 //!> container for summed up results per index set 159 FragmentationShortRangeResults::summedshortrange_t summedshortrange; 143 160 144 161 #ifdef HAVE_VMG … … 158 175 if (version > 0) 159 176 ar & cycles; 177 if (version > 1) 178 ar & summedshortrange; 160 179 #ifdef HAVE_VMG 161 180 ar & longrangedata; … … 165 184 166 185 // version for serialized information associated to FragmentationResultContainer 167 BOOST_CLASS_VERSION(FragmentationResultContainer, 1)186 BOOST_CLASS_VERSION(FragmentationResultContainer, 2) 168 187 169 188 #endif /* FRAGMENTATIONRESULTCONTAINER_HPP_ */ -
src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.cpp
r47cee7 rc8d13f5 39 39 #include "FragmentationShortRangeResults.hpp" 40 40 41 #include <boost/fusion/container/map.hpp> 41 42 #include <boost/mpl/for_each.hpp> 42 43 #include <boost/mpl/remove.hpp> … … 117 118 } 118 119 } 120 121 const FragmentationShortRangeResults::summedshortrange_t 122 FragmentationShortRangeResults::getSummedShortRangeResults() const 123 { 124 summedshortrange_t results; 125 typedef std::map<IndexSet::ptr, std::pair<MPQCDataEnergyMap_t,MPQCDataEnergyMap_t> > maptype_t; 126 for (typename maptype_t::const_iterator resultiter = Result_perIndexSet_Energy.begin(); 127 resultiter != Result_perIndexSet_Energy.end(); ++resultiter) { 128 MPQCData values; 129 values.energies.total = boost::fusion::at_key<MPQCDataFused::energy_total>(resultiter->second.first); 130 MPQCData contributions; 131 contributions.energies.total = boost::fusion::at_key<MPQCDataFused::energy_total>(resultiter->second.second); 132 results.insert( std::make_pair( resultiter->first, std::make_pair(values, contributions) ) ); 133 } 134 return results; 135 } -
src/Fragmentation/Summation/Containers/FragmentationShortRangeResults.hpp
r47cee7 rc8d13f5 79 79 } 80 80 81 typedef std::map<IndexSet::ptr, std::pair<MPQCData,MPQCData> > summedshortrange_t; 82 const summedshortrange_t getSummedShortRangeResults() const; 83 81 84 private: 82 85 void initLookups( -
src/Fragmentation/Summation/IndexSet.hpp
r47cee7 rc8d13f5 13 13 #include <config.h> 14 14 #endif 15 16 #include <boost/serialization/access.hpp> 17 #include <boost/serialization/base_object.hpp> 18 #include <boost/serialization/set.hpp> 19 #include <boost/serialization/shared_ptr.hpp> 15 20 16 21 #include <boost/shared_ptr.hpp> … … 47 52 48 53 private: 54 friend class boost::serialization::access; 55 // serialization 56 template <typename Archive> 57 void serialize(Archive& ar, const unsigned int version) 58 { 59 ar & boost::serialization::base_object< std::set<Index_t> >(*this); 60 } 49 61 }; 50 62 … … 71 83 std::ostream & operator<<(std::ostream &ost, const IndexSet &indexset); 72 84 85 BOOST_SERIALIZATION_SHARED_PTR(IndexSet) 86 73 87 #endif /* INDEXSET_HPP_ */ -
src/Fragmentation/Summation/writeIndexedTable.hpp
r47cee7 rc8d13f5 42 42 43 43 /// create header line for energy 44 resultstream << " level\tkeyset";44 resultstream << "index\tlevel\tkeyset"; 45 45 { 46 46 HeaderPrinter header("_value"); 47 47 boost::mpl::for_each<VectorType>(boost::ref(header)); 48 resultstream << header.get() << std::endl;48 resultstream << header.get(); 49 49 } 50 50 { 51 51 HeaderPrinter header("_contribution"); 52 52 boost::mpl::for_each<VectorType>(boost::ref(header)); 53 resultstream << header.get() << std::endl;53 resultstream << header.get(); 54 54 } 55 resultstream << std::endl; 55 56 56 57 /// print values per line … … 58 59 ASSERT( results.size() >= (MaxLevel-StartLevel), 59 60 "writeIndexedTable<M,V>() - results has insufficient size."); 61 size_t index = 0; 60 62 for (typename maptype_t::const_iterator resultiter = results.begin(); 61 resultiter != results.end(); ++resultiter ) {62 resultstream << resultiter->first->size() << "\t" << "{";63 resultiter != results.end(); ++resultiter, ++index) { 64 resultstream << index << "\t" << resultiter->first->size() << "\t" << "{"; 63 65 for (IndexSet::const_iterator keyiter = resultiter->first->begin(); 64 66 keyiter != resultiter->first->end(); ++keyiter) -
tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/BondFragment_IndexedEnergy.dat
r47cee7 rc8d13f5 1 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 2 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 3 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 4 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 5 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 6 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 7 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 8 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 9 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 10 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 11 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 12 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 13 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 14 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 15 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 16 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 17 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 18 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 19 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 20 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 21 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 22 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 23 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 1 index 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 2 0 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 3 1 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 4 2 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 5 3 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 6 4 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 7 5 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 8 6 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 9 7 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 10 8 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 11 9 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 12 10 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 13 11 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 14 12 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 15 13 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 16 14 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 17 15 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 18 16 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 19 17 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 20 18 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 21 19 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 22 20 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 -
tests/regression/Fragmentation/AnalyseFragmentationResults/post/ShortRange/BondFragment_IndexedEnergy.dat
r47cee7 rc8d13f5 1 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 2 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 3 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 4 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 5 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 6 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 7 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 8 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 9 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 10 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 11 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 12 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 13 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 14 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 15 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 16 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 17 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 18 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 19 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 20 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 21 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 22 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 23 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 1 index 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 2 0 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 3 1 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 4 2 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 5 3 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 6 4 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 7 5 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 8 6 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 9 7 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 10 8 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 11 9 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 12 10 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 13 11 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 14 12 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 15 13 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 16 14 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 17 15 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 18 16 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 19 17 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 20 18 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 21 19 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 22 20 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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