Changeset 306f60 for src/Fragmentation/Automation/unittests/MPQCCommandJobUnitTest.cpp

Timestamp:

Jun 27, 2012, 4:07:20 PM (13 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:

ff60cfa

Parents:

cc276e

git-author:

Frederik Heber <heber@…> (02/14/12 16:01:24)

git-committer:

Frederik Heber <heber@…> (06/27/12 16:07:20)

Message:

Extended MPQCCommandJob's extractString to understand MP2 keywords.

File:

• src/Fragmentation/Automation/unittests/MPQCCommandJobUnitTest.cpp (modified) (3 diffs)

src/Fragmentation/Automation/unittests/MPQCCommandJobUnitTest.cpp

@@ -43 +43 @@
 const std::string resultstring="\
 \n\
-   total scf energy = -37.3479855\n\
+  HOMO is     5   A =  -0.498625\n\
+  LUMO is     6   A =   0.251360\n\
 \n\
-   Total Gradient:\n\
-  1  H  -2.35  -0.54  0.345\n\
-  2  H  0.35  -0.54  0.345\n\
+  total scf energy =  -75.5133625967\n\
+\n\
+  Memory used for integral intermediates: 56628 Bytes\n\
+\n\
+    10  -0.02171957  3   A  3   A ->  6   A  6   A (+-+-)\n\
+\n\
+  RHF energy [au]:                    -75.513362596662\n\
+  MP2 correlation energy [au]:         -0.124136686358\n\
+  MP2 energy [au]:                    -75.637499283020\n\
+\n\
+  D1(MP2)                =   0.01063314\n\
+\n\
+  CPHF: iter =  7 rms(P) = 0.0000000011 eps = 0.0000000100\n\
+\n\
+  Total MP2 gradient [au]:\n\
+       1   O   0.1100072224   0.0000000000  -0.0000000000\n\
+       2   H  -0.0550036112  -0.0000000000  -0.1562140155\n\
+       3   H  -0.0550036112  -0.0000000000   0.1562140155\n\
+\n\
+  Value of the MolecularEnergy:  -75.6374992830\n\
 \n\
 ";
@@ -60 +78 @@
   ASSERT_DO(Assert::Throw);
 
-  setVerbosity(3);
+  setVerbosity(4);
 
   job = new MPQCCommandJob(std::string("empty"), 1);
@@ -77 +95 @@
   // prepare result container
   MPQCData data;
-  data.energy = -37.3479855;
+  data.energy = -75.637499283020;
   std::vector<double> force;
   std::vector< std::vector<double> > forces;
-  force.push_back(-2.35);
-  force.push_back(-0.54);
-  force.push_back(0.345);
+  //  1   O   0.1100072224   0.0000000000  -0.0000000000
+  force.push_back(0.1100072224);
+  force.push_back(0.0000000000);
+  force.push_back(-0.0000000000);
   data.forces.push_back( force );
+  //  2   H  -0.0550036112  -0.0000000000  -0.1562140155
   force.clear();
-  force.push_back(0.35);
-  force.push_back(-0.54);
-  force.push_back(0.345);
+  force.push_back(-0.0550036112);
+  force.push_back(-0.0000000000);
+  force.push_back(-0.1562140155);
+  data.forces.push_back( force );
+  //  3   H  -0.0550036112  -0.0000000000   0.1562140155
+  force.clear();
+  force.push_back(-0.0550036112);
+  force.push_back(-0.0000000000);
+  force.push_back(0.1562140155);
   data.forces.push_back( force );