Ignore:
Timestamp:
Feb 11, 2016, 8:03:36 AM (9 years ago)
Author:
Frederik Heber <heber@…>
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:
cbd409
Parents:
45b45d
git-author:
Frederik Heber <heber@…> (02/08/16 15:47:17)
git-committer:
Frederik Heber <heber@…> (02/11/16 08:03:36)
Message:

FIX: Long-range forces were not added onto atom's forces.

  • this was with highest level forces obtained from fragmentation for the short-range interactions but not for the long-range interactions.
  • TESTS: added additional tests to Fragmentation AnalyseFragmentationResults to compare long-range forces written to tremolo file in the same way as is already done with short-range.
  • TESTFIX: Needed to re-calculate all Fragment result files, did for short-range and both long-range versions. Energies slightly changed and thus also derived values.
File:
1 edited

Legend:

Unmodified
Added
Removed

  • tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_LongRangeEnergy.dat

    r45b45d rd93d2c  
    11level   electron_longrange      electron_shortrange     mixed_longrange mixed_shortrange        nuclei_longrange        nuclei_shortrange       total_longrange total_shortrange
    2 1       212.671318      118.1516779     -152.0727576    -129.3670455    91.37384208     71.17947195     -0.1003552059   -69.40294126
    3 2       43.48108774     164.7172068     -42.83092933    -180.0753376    42.23805004     120.315264      0.05727911151   -75.11820443
    4 3       15.48947992     192.179765      -14.95016983    -207.9378282    14.34846394     148.2048501     -0.06239581142  -75.49104123
    5 4       5.048412645     202.056709      -4.713682227    -217.7146657    4.413711832     158.1396022     0.03476002223   -75.23302026
    6 5       1.243649324     205.8559821     -1.036332297    -221.4570609    0.7425886572    161.8107254     -0.08642661234  -75.24741427
    7 6       -2.842170943e-14        206.7820896     0       -222.2653982    -2.131628207e-14        162.553314      -4.97379915e-14 -75.19539279
     21       212.6423208     118.0827568     -152.099616     -129.30559      96.68999075     96.17800385     5.133079633     -44.35041931
     32       43.48751003     164.7089239     -42.83842276    -180.0656694    42.58102292     150.2869717     0.3916874354    -45.13544336
     43       15.48834707     192.1758253     -14.94986558    -207.9356036    14.20198655     178.666008      -0.2093975515   -45.02937384
     54       5.044995237     202.05795       -4.71250897     -217.7145164    4.360508749     188.5074858     -0.0195139539   -44.86359707
     65       1.242047481     205.8556865     -1.035213661    -221.4572399    0.726227674     192.1417669     -0.102152168    -44.91702634
     76       2.842170943e-14 206.7820896     -1.136868377e-13        -222.2653982    9.947598301e-14 192.8679946     -9.947598301e-14        -44.88071222
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