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.
Location:
tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC
Files:
3 added
8 edited

Legend:

Unmodified
Added
Removed

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

    r45b45d rd93d2c  
    11level   energy_eigenhistogram
    2 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)
    3 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)
    4 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)
    5 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)
    6 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)
    7 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)
     21       (-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)
     32       (-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)
     43       (-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)
     54       (-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)
     65       (-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)
     76       (-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)

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

    r45b45d rd93d2c  
    11level   energy_eigenvalues
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  • tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/BondFragment_Energy.dat

    r45b45d rd93d2c  
    11level   energy_total    energy_nuclear_repulsion        energy_electron_coulomb energy_electron_exchange        energy_correlation      energy_overlap  energy_kinetic  energy_hcore
    2 1       -241.082295     80.6087734      195.689159      -39.38677329    0       30      241.2537987     -719.2472529
    3 2       -235.2606163    158.0468746     270.055141      -36.08957907    0       25      235.691593      -862.9646458
    4 3       -235.2680429    204.9927313     316.9984475     -36.08570306    0       25      235.702482      -956.8760007
    5 4       -235.2665144    228.711342      340.7594654     -36.0885165     0       25      235.7117985     -1004.360604
    6 5       -235.266338     241.371981      353.4305227     -36.0888774     0       25      235.7136882     -1029.693652
     21       -241.0820098    80.53681227     195.6156923     -39.37747668    0       30      241.2208711     -719.0779089
     32       -235.2606528    158.0373687     270.0442448     -36.08954339    0       25      235.6915203     -862.9442432
     43       -235.2680592    204.9886902     316.9934344     -36.08571343    0       25      235.7024982     -956.8669686
     54       -235.2665164    228.710053      340.757752      -36.08851748    0       25      235.7117792     -1004.357583
     65       -235.2663385    241.3715141     353.4298895     -36.08887714    0       25      235.7136865     -1029.692551
    776       -235.2663343    246.4308225     358.49334       -36.08884479    0       25      235.713895      -1039.815547

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

    r45b45d rd93d2c  
    11level   forces
    2 1       (0,( -7.320479286e-05; 7.408347506e-05; 4.809703169e-14; )) (1,( 1.367118224e-13; 0.0004159009504; 5.389937348e-14; )) (2,( -7.7346438e-06; 0.003148061926; -0.004541315449; )) (3,( -7.7346438e-06; 0.003148061926; 0.004541315449; )) (4,( 3.955820047e-15; -0.003481137743; -0.004775631166; )) (5,( 3.951889814e-15; -0.003481137743; 0.004775631166; )) (6,( -2.658244577e-05; 0.0001105406743; 5.058997942e-14; )) (7,( 2.658357516e-05; 0.0004535206899; 5.236247358e-14; )) (8,( 1.211193012e-05; 0.003144845679; -0.004541388184; )) (9,( 1.211193012e-05; 0.003144845679; 0.004541388184; )) (10,( -1.209976513e-05; -0.00347279745; -0.004776346061; )) (11,( -1.209976513e-05; -0.00347279745; 0.004776346061; )) (12,( -4.249689251e-12; 0.0001481651658; 4.682744821e-14; )) (13,( 7.322406482e-05; 0.0004899834393; 5.328490054e-14; )) (14,( 2.631209595e-14; 0.003153190841; -0.00454067414; )) (15,( 2.623603917e-14; 0.003153190841; 0.00454067414; )) (16,( 7.723705504e-06; -0.00347601439; -0.004776272667; )) (17,( 7.723705504e-06; -0.00347601439; 0.004776272667; )) (18,( -0.004535351871; -0.003147783489; 6.044149573e-16; )) (19,( 0.004529995659; 0.0031937042; 7.404640134e-16; ))
    3 2       (0,( -0.002651726937; 0.001903396709; 1.144155521e-13; )) (1,( -1.98442297e-05; -0.003129035733; 1.80738049e-13; )) (2,( 0.004634238983; 0.0003714118592; -0.005256904997; )) (3,( 0.004634238983; 0.0003714118592; 0.005256904997; )) (4,( 9.15369818e-07; 0.002077489399; -0.006197870228; )) (5,( 9.153698183e-07; 0.002077489399; 0.006197870228; )) (6,( -0.0003840995236; 0.003957582571; 1.907925694e-13; )) (7,( 0.0003841510171; -0.003299197575; 1.646998208e-13; )) (8,( -9.008728637e-06; -0.002391925657; -0.005970627979; )) (9,( -9.00872864e-06; -0.002391925657; 0.005970627979; )) (10,( 8.982024286e-06; 0.002067855788; -0.006196461431; )) (11,( 8.982024285e-06; 0.002067855788; 0.006196461431; )) (12,( 1.984469288e-05; 0.003787486968; 1.490134287e-13; )) (13,( 0.002658561658; -0.001292143143; 1.153051282e-13; )) (14,( -9.160897663e-07; -0.002401580293; -0.005972048055; )) (15,( -9.16089763e-07; -0.002401580293; 0.005972048055; )) (16,( -0.004636324237; -0.0006974354333; -0.00548729476; )) (17,( -0.004636324237; -0.0006974354333; 0.00548729476; )) (18,( -0.0006126318739; -0.006933318749; 5.479261977e-16; )) (19,( 0.0006099640238; 0.006974109679; 5.091337534e-16; ))
    4 3       (0,( 0.001770722955; 0.008494939885; 1.5657973e-13; )) (1,( 0.004364911256; -0.01383087264; 2.266903192e-13; )) (2,( 0.003938422183; 0.0004752458326; -0.004709229307; )) (3,( 0.003938422183; 0.0004752458326; 0.004709229307; )) (4,( -0.0006944171236; 0.001468343242; -0.00519694848; )) (5,( -0.0006944171236; 0.001468343242; 0.00519694848; )) (6,( -0.0003909669191; 0.02126625843; 1.926391828e-13; )) (7,( 0.0003910414305; -0.02061948218; 2.566930422e-13; )) (8,( -1.013111827e-05; -0.00167945092; -0.004419383289; )) (9,( -1.013111827e-05; -0.00167945092; 0.004419383289; )) (10,( 1.01053616e-05; 0.001356392236; -0.004646613709; )) (11,( 1.01053616e-05; 0.001356392236; 0.004646613709; )) (12,( -0.004357169303; 0.01448751443; 2.666269788e-13; )) (13,( -0.001771644995; -0.007893457947; 1.032215105e-13; )) (14,( 0.0006933863235; -0.001791645193; -0.00496974291; )) (15,( 0.0006933863236; -0.001791645193; 0.00496974291; )) (16,( -0.003939477949; -0.000801053388; -0.004939640084; )) (17,( -0.003939477949; -0.000801053388; 0.004939640084; )) (18,( 0.0004604114164; -0.007381396687; 5.563481444e-16; )) (19,( -0.0004644198364; 0.007421848103; 1.164012611e-15; ))
    5 4       (0,( 0.002761649881; 0.008963300455; 1.882288159e-13; )) (1,( 0.00566129554; -0.01457921227; 2.246262933e-13; )) (2,( 0.004044189232; 0.0005648221482; -0.00477238963; )) (3,( 0.004044189232; 0.0005648221482; 0.00477238963; )) (4,( -0.000508852045; 0.001341782147; -0.005318030466; )) (5,( -0.000508852045; 0.001341782147; 0.005318030466; )) (6,( 0.0006032883797; 0.02228562875; 3.132223466e-13; )) (7,( -0.0006029069727; -0.02163820334; 2.536854044e-13; )) (8,( 9.510336855e-05; -0.001516974605; -0.00459820955; )) (9,( 9.510336855e-05; -0.001516974605; 0.00459820955; )) (10,( -9.475987959e-05; 0.001193654829; -0.00482547325; )) (11,( -9.47598796e-05; 0.001193654829; 0.00482547325; )) (12,( -0.005653616302; 0.01523606376; 4.277748774e-14; )) (13,( -0.002762267011; -0.008362045675; 1.120227348e-13; )) (14,( 0.0005075073489; -0.001665233818; -0.005090695573; )) (15,( 0.0005075073489; -0.001665233818; 0.005090695573; )) (16,( -0.004044874826; -0.0008906733761; -0.005003026196; )) (17,( -0.004044874826; -0.000890673376; 0.005003026196; )) (18,( 0.0007106100976; -0.007540542159; 1.263514228e-15; )) (19,( -0.0007146800187; 0.007580747033; 2.356753262e-15; ))
    6 5       (0,( 0.002967885162; 0.009170216132; 2.133272631e-13; )) (1,( 0.005687378701; -0.01481644091; 2.915914885e-13; )) (2,( 0.004047649024; 0.0005489393537; -0.004750190717; )) (3,( 0.004047649024; 0.0005489393537; 0.004750190717; )) (4,( -0.0004858745452; 0.001370932743; -0.005291490759; )) (5,( -0.0004858745452; 0.001370932743; 0.005291490759; )) (6,( 0.0004236689621; 0.02244898288; 2.188757909e-13; )) (7,( -0.000423393777; -0.02180158494; 3.806725325e-13; )) (8,( 0.0001144909012; -0.001551887811; -0.004586728127; )) (9,( 0.0001144909012; -0.001551887811; 0.004586728127; )) (10,( -0.0001142073409; 0.001228481579; -0.004813974064; )) (11,( -0.0001142073409; 0.001228481579; 0.004813974064; )) (12,( -0.005679657461; 0.01547317949; 5.166595483e-13; )) (13,( -0.002968438198; -0.008569251953; 1.355859912e-13; )) (14,( 0.00048461105; -0.001694465876; -0.005064166555; )) (15,( 0.00048461105; -0.001694465876; 0.005064166555; )) (16,( -0.004048355993; -0.000874753777; -0.004980795222; )) (17,( -0.004048355993; -0.000874753777; 0.004980795222; )) (18,( 0.0008166456367; -0.007595451653; 1.581395743e-16; )) (19,( -0.0008206026807; 0.007635757479; 4.967201527e-16; ))
    7 6       (0,( 0.003050651781; 0.009275791511; 2.243129227e-13; )) (1,( 0.00566720923; -0.01488050177; 2.568921964e-13; )) (2,( 0.004035101379; 0.0005478391821; -0.004744428803; )) (3,( 0.004035101379; 0.0005478391821; 0.004744428803; )) (4,( -0.0004818630175; 0.001373520794; -0.0052877534; )) (5,( -0.0004818630175; 0.001373520794; 0.0052877534; )) (6,( 0.000442889084; 0.02245313162; 3.359502275e-13; )) (7,( -0.0004426334769; -0.02180575414; 2.602605474e-13; )) (8,( 0.0001128897283; -0.001553104482; -0.004585285351; )) (9,( 0.0001128897283; -0.001553104482; 0.004585285351; )) (10,( -0.0001126007667; 0.001229700243; -0.004812518099; )) (11,( -0.0001126007667; 0.001229700243; 0.004812518099; )) (12,( -0.005659472586; 0.01553728795; 2.458988052e-13; )) (13,( -0.003051145005; -0.008674918431; 2.392840602e-13; )) (14,( 0.0004805766942; -0.001697041302; -0.005060436979; )) (15,( 0.0004805766942; -0.001697041302; 0.005060436979; )) (16,( -0.004035832137; -0.0008735769446; -0.004975025191; )) (17,( -0.004035832137; -0.0008735769446; 0.004975025191; )) (18,( 0.0008620951224; -0.00760752519; 2.612046405e-16; )) (19,( -0.0008661379058; 0.007647813472; -2.258881468e-16; ))
     21       (0,( -0.001253193876; 0.000908351861; 5.118661892e-14; )) (1,( 1.312760664e-13; -0.001253224714; 5.091009892e-14; )) (2,( -4.952781075e-05; 0.003174024708; -0.004536244024; )) (3,( -4.952781075e-05; 0.003174024708; 0.004536244024; )) (4,( 3.349371561e-15; -0.003532988044; -0.004765482974; )) (5,( 3.19411381e-15; -0.003532988044; 0.004765482974; )) (6,( -2.684139434e-05; 0.00177924964; 4.781869776e-14; )) (7,( 2.684252433e-05; -0.001215264211; 4.961159584e-14; )) (8,( 1.209488669e-05; 0.003196812209; -0.004531248105; )) (9,( 1.209488669e-05; 0.003196812209; 0.004531248105; )) (10,( -1.208274471e-05; -0.003524660559; -0.004766209982; )) (11,( -1.208274471e-05; -0.003524660559; 0.004766209982; )) (12,( -1.31154002e-11; 0.001817214834; 4.667443792e-14; )) (13,( 0.001253492652; -0.0003443227773; 4.656007055e-14; )) (14,( 7.168254163e-14; 0.003205144565; -0.004530521938; )) (15,( 7.190092705e-14; 0.003205144565; 0.004530521938; )) (16,( 4.942984024e-05; -0.003501925516; -0.004771203271; )) (17,( 4.942984024e-05; -0.003501925516; 0.004771203271; )) (18,( -0.004571994893; -0.003114637349; 6.538693242e-16; )) (19,( 0.004566668917; 0.003160555877; 7.145897978e-16; ))
     32       (0,( -0.002693571145; 0.001869142906; 1.265377056e-13; )) (1,( -6.166909035e-05; -0.003097503954; 1.776587508e-13; )) (2,( 0.004636509756; 0.0003736013663; -0.00526058022; )) (3,( 0.004636509756; 0.0003736013663; 0.00526058022; )) (4,( 3.182410828e-06; 0.002072730264; -0.006204023959; )) (5,( 3.182410828e-06; 0.002072730264; 0.006204023959; )) (6,( -0.0003838567214; 0.003892039843; 1.509374627e-13; )) (7,( 0.0003839087267; -0.003233635445; 1.765234377e-13; )) (8,( -9.024815781e-06; -0.002384972626; -0.005980444245; )) (9,( -9.024815783e-06; -0.002384972626; 0.005980444245; )) (10,( 8.998041592e-06; 0.002060886972; -0.006206281439; )) (11,( 8.99804159e-06; 0.002060886972; 0.006206281439; )) (12,( 6.169446299e-05; 0.003755958699; 1.846425773e-13; )) (13,( 0.00270038514; -0.001257876502; 1.028446893e-13; )) (14,( -3.183518598e-06; -0.002396826805; -0.005978202464; )) (15,( -3.183518602e-06; -0.002396826805; 0.005978202464; )) (16,( -0.004638595479; -0.0006996333097; -0.005490972683; )) (17,( -0.004638595479; -0.0006996333097; 0.005490972683; )) (18,( -0.000615878352; -0.006920663425; 2.218462079e-16; )) (19,( 0.0006132074314; 0.006961456604; 6.171693088e-16; ))
     43       (0,( 0.001761576677; 0.008478674083; 1.418287527e-13; )) (1,( 0.004359025603; -0.01380209244; 1.975626132e-13; )) (2,( 0.003940508552; 0.0004745790017; -0.004708841844; )) (3,( 0.003940508552; 0.0004745790017; 0.004708841844; )) (4,( -0.0006930999413; 0.001469374245; -0.005196376738; )) (5,( -0.0006930999413; 0.001469374245; 0.005196376738; )) (6,( -0.0004000249886; 0.02122490727; 2.243177512e-13; )) (7,( 0.0004000978128; -0.02057810428; 2.446799659e-13; )) (8,( -8.048736838e-06; -0.001680857701; -0.004418628018; )) (9,( -8.048736833e-06; -0.001680857701; 0.004418628018; )) (10,( 8.02859438e-06; 0.00135779515; -0.004645858938; )) (11,( 8.028594377e-06; 0.00135779515; 0.004645858938; )) (12,( -0.004351294415; 0.01445874815; 1.604387686e-13; )) (13,( -0.001762499978; -0.007877191217; 1.572055865e-13; )) (14,( 0.0006920655311; -0.001792678951; -0.004969170912; )) (15,( 0.0006920655311; -0.001792678951; 0.004969170912; )) (16,( -0.003941558755; -0.0008003882861; -0.004939252754; )) (17,( -0.003941558755; -0.0008003882861; 0.004939252754; )) (18,( 0.0004564624728; -0.007379136542; -1.806046991e-16; )) (19,( -0.0004604727569; 0.007419587187; 7.390496276e-16; ))
     54       (0,( 0.002759370293; 0.008959116089; 1.805210702e-13; )) (1,( 0.005658852963; -0.01457363163; 2.406385896e-13; )) (2,( 0.004044124132; 0.0005651428486; -0.004772776541; )) (3,( 0.004044124132; 0.0005651428486; 0.004772776541; )) (4,( -0.0005090430799; 0.001341374519; -0.005318555184; )) (5,( -0.0005090430799; 0.001341374519; 0.005318555184; )) (6,( 0.0006031357446; 0.02228498884; 4.064223286e-13; )) (7,( -0.0006027476693; -0.02163756191; 3.977740714e-13; )) (8,( 9.497832773e-05; -0.001516912113; -0.0045981654; )) (9,( 9.497832774e-05; -0.001516912113; 0.004598165399; )) (10,( -9.463536872e-05; 0.001193592743; -0.004825428594; )) (11,( -9.463536871e-05; 0.001193592743; 0.004825428594; )) (12,( -0.005651180255; 0.01523048512; 3.875693382e-13; )) (13,( -0.002759987525; -0.00835785988; 1.034687665e-13; )) (14,( 0.0005076975468; -0.001664827716; -0.005091219521; )) (15,( 0.0005076975468; -0.001664827716; 0.005091219521; )) (16,( -0.004044808371; -0.0008909953619; -0.005003413735; )) (17,( -0.004044808371; -0.0008909953619; 0.005003413735; )) (18,( 0.0007088135952; -0.00753986961; -4.532144371e-16; )) (19,( -0.000712883142; 0.007580073973; -8.868641518e-16; ))
     65       (0,( 0.002966525044; 0.009168623245; 2.043609278e-13; )) (1,( 0.005687361622; -0.01481542637; 2.766295683e-13; )) (2,( 0.004047808089; 0.0005490644577; -0.004750298234; )) (3,( 0.004047808089; 0.0005490644578; 0.004750298234; )) (4,( -0.0004859464888; 0.001370908873; -0.005291514735; )) (5,( -0.0004859464888; 0.001370908873; 0.005291514735; )) (6,( 0.0004234537942; 0.02244852099; 2.683670062e-13; )) (7,( -0.0004231796394; -0.02180112272; 3.151301561e-13; )) (8,( 0.0001144750841; -0.001551837657; -0.004586768204; )) (9,( 0.0001144750841; -0.001551837657; 0.004586768204; )) (10,( -0.0001141914289; 0.001228431428; -0.004814014201; )) (11,( -0.0001141914289; 0.001228431428; 0.004814014201; )) (12,( -0.005679638667; 0.01547216485; 1.770684868e-13; )) (13,( -0.002967079816; -0.008567658703; 1.945860963e-13; )) (14,( 0.000484682799; -0.001694442059; -0.005064190567; )) (15,( 0.000484682799; -0.001694442059; 0.005064190567; )) (16,( -0.004048514343; -0.000874879363; -0.004980902919; )) (17,( -0.004048514343; -0.000874879363; 0.004980902919; )) (18,( 0.0008158198275; -0.007595186613; 1.393101859e-15; )) (19,( -0.0008197770863; 0.007635492256; 1.228587971e-15; ))
     76       (0,( 0.003050651781; 0.009275791511; 2.0864002e-13; )) (1,( 0.00566720923; -0.01488050177; 2.855384056e-13; )) (2,( 0.004035101379; 0.0005478391822; -0.004744428803; )) (3,( 0.004035101379; 0.0005478391822; 0.004744428803; )) (4,( -0.0004818630175; 0.001373520794; -0.0052877534; )) (5,( -0.0004818630175; 0.001373520794; 0.0052877534; )) (6,( 0.0004428890839; 0.02245313162; 3.106339765e-13; )) (7,( -0.0004426334768; -0.02180575414; 2.939382775e-13; )) (8,( 0.0001128897283; -0.001553104482; -0.004585285351; )) (9,( 0.0001128897283; -0.001553104482; 0.004585285351; )) (10,( -0.0001126007667; 0.001229700243; -0.004812518099; )) (11,( -0.0001126007667; 0.001229700243; 0.004812518099; )) (12,( -0.005659472587; 0.01553728795; 2.563046903e-13; )) (13,( -0.003051145005; -0.008674918432; 2.636974943e-13; )) (14,( 0.0004805766942; -0.001697041302; -0.005060436979; )) (15,( 0.0004805766942; -0.001697041302; 0.005060436979; )) (16,( -0.004035832137; -0.0008735769446; -0.004975025191; )) (17,( -0.004035832137; -0.0008735769446; 0.004975025191; )) (18,( 0.0008620951224; -0.00760752519; 2.915884558e-15; )) (19,( -0.0008661379057; 0.007647813472; 1.192194085e-15; ))

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

    r45b45d rd93d2c  
    11index   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       40.20993604     -119.8795236    -40.18038993    13.43691297     32.61702034     -6.564735648    0       5       40.20993604     -119.8795236
    3 1       1       {1}     -40.18037566    13.43284734     32.61287197     -6.564210629    0       5       40.20807435     -119.8699587    -40.18037566    13.43284734     32.61287197     -6.564210629    0       5       40.20807435     -119.8699587
    4 2       1       {6}     -40.18038816    13.43640541     32.61650248     -6.564670102    0       5       40.20970359     -119.8783295    -40.18038816    13.43640541     32.61650248     -6.564670102    0       5       40.20970359     -119.8783295
    5 3       1       {7}     -40.18037566    13.43284739     32.61287198     -6.564210625    0       5       40.20807436     -119.8699588    -40.18037566    13.43284739     32.61287198     -6.564210625    0       5       40.20807436     -119.8699588
    6 4       1       {12}    -40.1803882     13.43640539     32.61650249     -6.564670114    0       5       40.2097036      -119.8783296    -40.1803882     13.43640539     32.61650249     -6.564670114    0       5       40.2097036      -119.8783296
    7 5       1       {13}    -40.18037741    13.4333549      32.61338975     -6.564276169    0       5       40.20830681     -119.8711527    -40.18037741    13.4333549      32.61338975     -6.564276169    0       5       40.20830681     -119.8711527
    8 6       2       {0,1}   -79.19642678    42.35948136     80.10518334     -12.46958252    0       9       79.30588659     -268.4973955    1.164338809     15.48972104     14.87529104     0.6593637551    0       -1      -1.112123801    -28.74791322
    9 7       2       {1,6}   -79.19642785    42.35875999     80.10443682     -12.46951436    0       9       79.30563755     -268.4957479    1.16433598      15.48950723     14.87506237     0.6593663752    0       -1      -1.112140392    -28.74745961
    10 8       2       {6,7}   -79.19643465    42.34889743     80.09464967     -12.46914677    0       9       79.30410062     -268.4749356    1.164329166     15.47964462     14.8652752      0.6597339595    0       -1      -1.113677327    -28.72664729
    11 9       2       {7,12}  -79.19642787    42.35876        80.10443681     -12.46951436    0       9       79.30563757     -268.4957479    1.164335984     15.48950723     14.87506234     0.6593663753    0       -1      -1.112140388    -28.74745958
    12 10      2       {12,13} -79.1964268     42.35948134     80.10518329     -12.46958253    0       9       79.30588661     -268.4973955    1.164338811     15.48972106     14.87529105     0.6593637551    0       -1      -1.112123801    -28.74791325
    13 11      3       {0,1,6} -118.2143337    83.02424587     139.3349982     -18.37392136    0       13      118.4061881     -440.6058446    -0.00185473094  11.73885186     11.73825005     0.000964883186  0       4.440892099e-14 0.002738355094  -23.48265988
    14 12      3       {1,6,7} -118.2143329    83.00532869     139.3159874     -18.3730179     0       13      118.4027407     -440.5653718    -0.001858588768 11.73407669     11.73340335     0.0009731205297 0       -2.664535259e-15        0.002706131245  -23.47301788
    15 13      3       {6,7,12}        -118.2143443    83.00921025     139.3199987     -18.37347761    0       13      118.4043588     -440.5744344    -0.001857447363 11.73440021     11.73378416     0.0009728981724 0       3.730349363e-14 0.002694994925  -23.4737097
    16 14      3       {7,12,13}       -118.2143223    83.02036394     139.3309866     -18.37346168    0       13      118.4045701     -440.5967813    -0.001855863659 11.73852798     11.73786894     0.0009650996739 0       3.019806627e-14 0.002749521626  -23.48196741
    17 15      4       {0,1,6,7}       -157.2317294    131.5769343     206.4667833     -24.27836282    0       17      157.5063969     -628.5034811    0.0005093680056 7.906119722     7.920234521     -0.0009379134801        0       -1.154631946e-14        0.003105580804  -15.82801254
    18 16      4       {1,6,7,12}      -157.2317328    131.5720127     206.4618851     -24.27828635    0       17      157.5061042     -628.4934484    0.0005098108832 7.90637118      7.92054877      -0.0009376090888        0       -7.105427358e-14        0.003105269555  -15.8285778
    19 17      4       {6,7,12,13}     -157.2317294    131.5769339     206.466783      -24.27836283    0       17      157.5063969     -628.5034804    0.0005093666459 7.906119734     7.92023458      -0.0009379106704        0       -5.684341886e-14        0.003105571757  -15.82801261
    20 18      5       {0,1,6,7,12}    -196.249041     186.4739652     279.9482597     -30.18381183    0       21      196.6107057     -829.0981598    8.824046128e-05 6.330346864     6.335578619     -0.0001805574638        0       7.371880884e-14 0.0009453704492 -12.66660206
    21 19      5       {1,6,7,12,13}   -196.2490297    186.4700285     279.9441482     -30.18335192    0       21      196.6090866     -829.0889411    8.813837205e-05 6.330292143     6.33547872      -0.0001803421307        0       3.375077995e-14 0.0009443591979 -12.66644674
    22 20      6       {0,1,6,7,12,13} -235.2663343    246.4308225     358.49334       -36.08884479    0       25      235.713895      -1039.815547    3.68005297e-06  5.058841552     5.062817253     3.261022049e-05 0       -1.421085472e-14        0.0002068198188 -10.12189456
     20       1       {0}     -40.18036147    13.42971622     32.60967232     -6.563806026    0       5       40.20664348     -119.8625875    -40.18036147    13.42971622     32.60967232     -6.563806026    0       5       40.20664348     -119.8625875
     31       1       {1}     -40.18031854    13.41845579     32.59818007     -6.562351265    0       5       40.2014886      -119.8360917    -40.18031854    13.41845579     32.59818007     -6.562351265    0       5       40.2014886      -119.8360917
     42       1       {6}     -40.1803312     13.42201289     32.60180853     -6.562810804    0       5       40.20311818     -119.84446      -40.1803312     13.42201289     32.60180853     -6.562810804    0       5       40.20311818     -119.84446
     53       1       {7}     -40.1803185     13.41845588     32.59818016     -6.562351255    0       5       40.20148857     -119.8360919    -40.1803185     13.41845588     32.59818016     -6.562351255    0       5       40.20148857     -119.8360919
     64       1       {12}    -40.18033128    13.42201282     32.60180845     -6.562810823    0       5       40.20311822     -119.8444599    -40.18033128    13.42201282     32.60180845     -6.562810823    0       5       40.20311822     -119.8444599
     75       1       {13}    -40.18034886    13.42615865     32.6060428      -6.563346511    0       5       40.20501406     -119.8542179    -40.18034886    13.42615865     32.6060428      -6.563346511    0       5       40.20501406     -119.8542179
     86       2       {0,1}   -79.19640279    42.35109692     80.09647473     -12.46864839    0       9       79.30258465     -268.4779107    1.164277229     15.5029249      14.88862235     0.6575089061    0       -1      -1.105547428    -28.7792315
     97       2       {1,6}   -79.19637998    42.34199091     80.08701909     -12.4676461     0       9       79.29903377     -268.4567776    1.164269756     15.50152222     14.88703049     0.6575159644    0       -1      -1.105573013    -28.7762259
     108       2       {6,7}   -79.19638664    42.33213074     80.07723522     -12.46727851    0       9       79.29749686     -268.435971     1.164263056     15.49166196     14.87724653     0.6578835487    0       -1      -1.107109895    -28.75541909
     119       2       {7,12}  -79.19638001    42.34199092     80.08701908     -12.46764611    0       9       79.29903379     -268.4567777    1.16426976      15.50152222     14.88703047     0.657515964     0       -1      -1.105573005    -28.77622588
     1210      2       {12,13} -79.1964029     42.35109657     80.0964739      -12.46864842    0       9       79.30258479     -268.4779097    1.164277234     15.50292509     14.88862265     0.6575089113    0       -1      -1.10554749     -28.77923193
     1311      3       {0,1,6} -118.2143125    83.0151873      139.3254527     -18.37298898    0       13      118.402889      -440.5848526    -0.001848311344 11.74055527     11.74013899     0.0009542407037 0       2.664535259e-14 0.002759202017  -23.48625601
     1412      3       {1,6,7} -118.2142903    82.98721442     139.2969018     -18.37115307    0       13      118.3961422     -440.5233956    -0.001854899024 11.73510567     11.73445601     0.0009607423546 0       6.128431096e-14 0.002729742771  -23.47510706
     1513      3       {6,7,12}        -118.2143019    82.99109529     139.3009114     -18.37161285    0       13      118.3977606     -440.5324564    -0.001853739315 11.73542951     11.7348373      0.0009605172578 0       4.796163466e-14 0.002718553693  -23.47579963
     1614      3       {7,12,13}       -118.2143011    83.01130572     139.3214419     -18.37252926    0       13      118.4012708     -440.5757902    -0.001849456695 11.74023105     11.73975734     0.000954453969  0       6.572520306e-14 0.002770452113  -23.48556275
     1715      4       {0,1,6,7}       -157.2317086    131.5675554     206.4568128     -24.27743065    0       17      157.5030928     -628.481739     0.0005143010216 7.907144634     7.921477377     -0.0009347001864        0       2.042810365e-14 0.003095372748  -15.83026838
     1816      4       {1,6,7,12}      -157.2316913    131.5532525     206.4419407     -24.27642206    0       17      157.4994962     -628.4499587    0.0005142317274 7.907073501     7.92136274      -0.0009346468824        0       -4.796163466e-14        0.003090212616  -15.83007757
     1917      4       {6,7,12,13}     -157.2317087    131.5675548     206.4568117     -24.27743069    0       17      157.503093      -628.4817375    0.0005143005135 7.907144667     7.921477476     -0.0009346968042        0       1.065814104e-14 0.003095358298  -15.8302685
     2018      5       {0,1,6,7,12}    -196.2490206    186.4643515     279.9379705     -30.18287957    0       21      196.607401      -829.0758639    8.901068766e-05 6.330757958     6.336118709     -0.0001799387414        0       1.305622277e-13 0.0009541740439 -12.66756189
     2119      5       {1,6,7,12,13}   -196.2490092    186.4604151     279.9338598     -30.18241962    0       21      196.6057817     -829.0666463    8.890757371e-05 6.330703195     6.33601879      -0.0001797253492        0       -5.151434834e-14        0.0009531767263 -12.66740653
     2220      6       {0,1,6,7,12,13} -235.2663343    246.4308225     358.49334       -36.08884479    0       25      235.713895      -1039.815547    4.170108639e-06 5.059308401     5.06345045      3.235593111e-05 0       -2.273736754e-13        0.0002084840832 -10.12299552

  • 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

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

    r45b45d rd93d2c  
    11level   times_total_walltime    times_total_cputime     times_gather_walltime   times_gather_cputime
    2 1       1.167790174     1.072069        0.2870519161    0.28402
    3 2       12.62667298     8.472531        2.097025633     1.5481
    4 3       54.72171807     34.350148       6.741970539     4.768301
    5 4       115.0651662     79.312958       15.90906644     10.484659
    6 5       201.0846794     141.096818      23.31279659     17.741112
    7 6       265.8467023     194.184136      29.82198358     24.245519
     21       0.9602878094    0.959141        0.2651398182    0.263622
     32       7.395871639     7.387874        1.433394909     1.432532
     43       28.3257699      28.172404       4.151794672     4.151946
     54       64.51546359     64.29898        8.94709754      8.948507
     65       114.1473937     113.813134      13.35359049     13.358174
     76       148.7052479     148.397479      17.10671544     17.113817

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

    r45b45d rd93d2c  
    1 level   sampled_potential       both_sampled_potential  nuclei_long     electron_long
    2 2       SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 2.362157486,2.362157486,2.362157486, window ending at 30.70804731,18.89725989,18.89725989, level of 4 and integrated value of 329.4344137      SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 0,0,0, window ending at 37.79451977,37.79451977,37.79451977, level of 4 and integrated value of 1.460704944e-12        -59.76007364    -180.0753376
    3 3       SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 2.362157486,2.362157486,2.362157486, window ending at 30.70804731,18.89725989,18.89725989, level of 4 and integrated value of 384.35953        SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 0,0,0, window ending at 37.79451977,37.79451977,37.79451977, level of 4 and integrated value of 2.492202344e-14        -59.73297808    -207.9378282
    4 4       SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 2.362157486,2.362157486,2.362157486, window ending at 30.70804731,18.89725989,18.89725989, level of 4 and integrated value of 404.1134181      SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 0,0,0, window ending at 37.79451977,37.79451977,37.79451977, level of 4 and integrated value of 2.76428682e-13 -59.57506356    -217.7146657
    5 5       SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 2.362157486,2.362157486,2.362157486, window ending at 30.70804731,18.89725989,18.89725989, level of 4 and integrated value of 411.7119642      SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 0,0,0, window ending at 37.79451977,37.79451977,37.79451977, level of 4 and integrated value of -8.319840265e-13       -59.6463355     -221.4570609
    6 6       SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 2.362157486,2.362157486,2.362157486, window ending at 30.70804731,18.89725989,18.89725989, level of 4 and integrated value of 413.5641791      SamplingGrid starting at 0,0,0 ending at 37.79451977,37.79451977,37.79451977, window starting at 0,0,0, window ending at 37.79451977,37.79451977,37.79451977, level of 4 and integrated value of -8.673778726e-13       -59.71208416    -222.2653982
     1level   nuclei_long     electron_long
     21       -33.12758611    -129.30559
     32       -29.77869778    -180.0656694
     43       -29.26959554    -207.9356036
     54       -29.2070306     -217.7145164
     65       -29.31547294    -221.4572399
     76       -29.39740359    -222.2653982
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