Changeset d93d2c for tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Eigenhistogram.dat

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:

• tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Eigenhistogram.dat (modified) (1 diff)

tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/BondFragment_Eigenhistogram.dat

@@ -1 +1 @@
 level   energy_eigenhistogram
-1       (-11.70744928,0.001976320932) (-11.20744928,11.99802368) (-10.70744928,0) (-10.20744928,0) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,0) (-2.707449281,0) (-2.207449281,0) (-1.707449281,0.001976320932) (-1.207449281,12.00395264) (-0.7074492809,35.99604736) (-0.2074492809,12.0098816) (0.2925507191,71.99604736) (0.7925507191,47.99407104) (1.292550719,11.99802368) (1.792550719,0) (2.292550719,0) 
-2       (-11.70744928,0.003685861886) (-11.20744928,12.17781742) (-10.70744928,-0.181503283) (-10.20744928,0) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,0) (-2.707449281,0) (-2.207449281,0) (-1.707449281,0.003685861886) (-1.207449281,12.09556905) (-0.7074492809,26.35563484) (-0.2074492809,1.468810822) (0.2925507191,43.27336853) (0.7925507191,57.53262989) (1.292550719,11.45180429) (1.792550719,-0.181503283) (2.292550719,0) (2.792550719,0) 
-3       (-11.70744928,0.007783111291) (-11.20744928,12.36882009) (-10.70744928,-0.3798269216) (-10.20744928,0.003223718125) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,0) (-2.707449281,0) (-2.207449281,0) (-1.707449281,0.007783111291) (-1.207449281,12.29517242) (-0.7074492809,26.55859149) (-0.2074492809,1.249749068) (0.2925507191,51.41679121) (0.7925507191,42.14259129) (1.292550719,10.8575111) (1.792550719,7.468586591) (2.292550719,0.003223718125) (2.792550719,0) (3.292550719,0) 
-4       (-12.20744928,-2.215320106e-05) (-11.70744928,0.002492152413) (-11.20744928,12.13053389) (-10.70744928,-0.1335224721) (-10.20744928,0.0005185817927) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,0) (-2.707449281,0) (-2.207449281,-2.215320106e-05) (-1.707449281,0.002445651259) (-1.207449281,12.04460983) (-0.7074492809,26.42232616) (-0.2074492809,13.19277798) (0.2925507191,33.09329349) (0.7925507191,51.83543782) (1.292550719,13.55406042) (1.792550719,1.854552218) (2.292550719,0.0005185817927) (2.792550719,0) (3.292550719,0) 
-5       (-12.70744928,5.889258752e-08) (-12.20744928,-1.065655204e-05) (-11.70744928,0.003131304404) (-11.20744928,12.13875486) (-10.70744928,-0.1423942722) (-10.20744928,0.0005187075268) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,0) (-2.707449281,5.889258752e-08) (-2.207449281,-1.053293761e-05) (-1.707449281,0.003112041016) (-1.207449281,12.0540051) (-0.7074492809,26.34899351) (-0.2074492809,9.368117523) (0.2925507191,36.9742001) (0.7925507191,47.92390992) (1.292550719,17.49057198) (1.792550719,1.836581586) (2.292550719,0.0005187075268) (2.792550719,0) (3.292550719,0) 
-6       (-13.20744928,-5.428523274e-11) (-12.70744928,5.172117192e-08) (-12.20744928,-9.873433094e-06) (-11.70744928,0.003295841525) (-11.20744928,12.14534752) (-10.70744928,-0.1492264769) (-10.20744928,0.0005929349563) (-9.707449281,0) (-9.207449281,0) (-8.707449281,0) (-8.207449281,0) (-7.707449281,0) (-7.207449281,0) (-6.707449281,0) (-6.207449281,0) (-5.707449281,0) (-5.207449281,0) (-4.707449281,0) (-4.207449281,0) (-3.707449281,0) (-3.207449281,-5.428523274e-11) (-2.707449281,5.160722863e-08) (-2.207449281,-9.76772424e-06) (-1.707449281,0.003278559545) (-1.207449281,12.0610302) (-0.7074492809,26.35938724) (-0.2074492809,9.354924929) (0.2925507191,36.96968553) (0.7925507191,45.95357038) (1.292550719,17.49538642) (1.792550719,3.802153525) (2.292550719,0.0005929349563) (2.792550719,0) (3.292550719,0) 
+1       (-11.70772971,0.006459476627) (-11.20772971,11.99354052) (-10.70772971,0) (-10.20772971,0) (-9.707729708,0) (-9.207729708,0) (-8.707729708,0) (-8.207729708,0) (-7.707729708,0) (-7.207729708,0) (-6.707729708,0) (-6.207729708,0) (-5.707729708,0) (-5.207729708,0) (-4.707729708,0) (-4.207729708,0) (-3.707729708,0) (-3.207729708,0) (-2.707729708,0) (-2.207729708,0) (-1.707729708,0.006459476627) (-1.207729708,12.01291895) (-0.7077297084,35.98708105) (-0.2077297084,12.03229738) (0.2922702916,71.98708105) (0.7922702916,47.98062157) (1.292270292,11.99354052) (1.792270292,0) (2.292270292,0) 
+2       (-11.70772971,0.00807279991) (-11.20772971,12.16386101) (-10.70772971,-0.1719338117) (-10.20772971,0) (-9.707729708,0) (-9.207729708,0) (-8.707729708,0) (-8.207729708,0) (-7.707729708,0) (-7.207729708,0) (-6.707729708,0) (-6.207729708,0) (-5.707729708,0) (-5.207729708,0) (-4.707729708,0) (-4.207729708,0) (-3.707729708,0) (-3.207729708,0) (-2.707729708,0) (-2.207729708,0) (-1.707729708,0.00807279991) (-1.207729708,12.09512298) (-0.7077297084,26.32772202) (-0.2077297084,1.510583512) (0.2922702916,43.21534919) (0.7922702916,57.53895754) (1.292270292,11.47612576) (1.792270292,-0.1719338117) (2.292270292,0) (2.792270292,0) 
+3       (-11.70772971,0.01192421958) (-11.20772971,12.3478991) (-10.70772971,-0.3627454851) (-10.20772971,0.002922161187) (-9.707729708,0) (-9.207729708,0) (-8.707729708,0) (-8.207729708,0) (-7.707729708,0) (-7.207729708,0) (-6.707729708,0) (-6.207729708,0) (-5.707729708,0) (-5.207729708,0) (-4.707729708,0) (-4.207729708,0) (-3.707729708,0) (-3.207729708,0) (-2.707729708,0) (-2.207729708,0) (-1.707729708,0.01192421958) (-1.207729708,12.28726612) (-0.7077297084,26.52455151) (-0.2077297084,1.301953826) (0.2922702916,51.34818104) (0.7922702916,42.12813238) (1.292270292,10.90676058) (1.792270292,7.488308173) (2.292270292,0.002922161187) (2.792270292,0) (3.292270292,0) 
+4       (-12.20772971,-2.070622463e-05) (-11.70772971,0.006895850871) (-11.20772971,12.11521893) (-10.70772971,-0.1225021381) (-10.20772971,0.0004080625896) (-9.707729708,0) (-9.207729708,0) (-8.707729708,0) (-8.207729708,0) (-7.707729708,0) (-7.207729708,0) (-6.707729708,0) (-6.207729708,0) (-5.707729708,0) (-5.207729708,0) (-4.707729708,0) (-4.207729708,0) (-3.707729708,0) (-3.207729708,0) (-2.707729708,0) (-2.207729708,-2.070622463e-05) (-1.707729708,0.006852302631) (-1.207729708,12.04293327) (-0.7077297084,26.39073769) (-0.2077297084,13.24830313) (0.2922702916,33.03620058) (0.7922702916,51.82157104) (1.292270292,13.58671659) (1.792270292,1.866298032) (2.292270292,0.0004080625896) (2.792270292,0) (3.292270292,0) 
+5       (-12.70772971,5.519257184e-08) (-12.20772971,-9.695122774e-06) (-11.70772971,0.007520958251) (-11.20772971,12.12328918) (-10.70772971,-0.131205094) (-10.20772971,0.0004045993586) (-9.707729708,0) (-9.207729708,0) (-8.707729708,0) (-8.207729708,0) (-7.707729708,0) (-7.207729708,0) (-6.707729708,0) (-6.207729708,0) (-5.707729708,0) (-5.207729708,0) (-4.707729708,0) (-4.207729708,0) (-3.707729708,0) (-3.207729708,0) (-2.707729708,5.519257184e-08) (-2.207729708,-9.579082399e-06) (-1.707729708,0.007503424136) (-1.207729708,12.05215032) (-0.7077297084,26.31886385) (-0.2077297084,9.420747363) (0.2922702916,36.92048759) (0.7922702916,47.90518671) (1.292270292,17.52619976) (1.792270292,1.848465905) (2.292270292,0.0004045993586) (2.792270292,0) (3.292270292,0) 
+6       (-13.20772971,-5.297192651e-11) (-12.70772971,4.832589397e-08) (-12.20772971,-8.950091733e-06) (-11.70772971,0.007678529408) (-11.20772971,12.12972798) (-10.70772971,-0.1378693936) (-10.20772971,0.0004717855784) (-9.707729708,0) (-9.207729708,0) (-8.707729708,0) (-8.207729708,0) (-7.707729708,0) (-7.207729708,0) (-6.707729708,0) (-6.207729708,0) (-5.707729708,0) (-5.207729708,0) (-4.707729708,0) (-4.207729708,0) (-3.707729708,0) (-3.207729708,-5.297192651e-11) (-2.707729708,4.821452419e-08) (-2.207729708,-8.851195648e-06) (-1.707729708,0.007662905773) (-1.207729708,12.05900577) (-0.7077297084,26.32894476) (-0.2077297084,9.40822864) (0.2922702916,36.91657538) (0.7922702916,45.93310447) (1.292270292,17.53072397) (1.792270292,3.815291125) (2.292270292,0.0004717855784) (2.792270292,0) (3.292270292,0)