Changeset 286af5f for src/unittests

Timestamp:

Dec 4, 2010, 11:56:28 PM (14 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:

1fb318

Parents:

7d059d

git-author:

Frederik Heber <heber@…> (11/22/10 18:00:17)

git-committer:

Frederik Heber <heber@…> (12/04/10 23:56:28)

Message:

SubspaceFactorizerUnittest::SubspaceTest() - fully working compared to EigenvectorTest().

• we also have an iteration and the results are exactly the same for a 3x3 matrix at run 2 and 9.
• classes Eigenspace and Subspace are thus for now fully working.

Location:

src/unittests

Files:

• SubspaceFactorizerUnittest.cpp (modified) (3 diffs)
• SubspaceFactorizerUnittest.hpp (modified) (1 diff)

src/unittests/SubspaceFactorizerUnittest.cpp

@@ -356 +356 @@
   size_t run=1; // counting iterations
   double threshold = 1.;  // containing threshold value
-  while ((threshold > 1e-10) && (run < 2)) {
+  while ((threshold > 1e-10) && (run < 10)) {
     // for every dimension
-    for (size_t dim = 0; dim<4;++dim) {
+    for (size_t dim = 0; dim<subspacelimit;++dim) {
       // for every index set of this dimension
       Log() << Verbose(0) << std::endl << std::endl;
@@ -491 +491 @@
     CurrentEigenvalues.push_back(0.);
   }
-  FullSpace.setEigenpairs(CurrentEigenvectors, CurrentEigenvalues);
 
   Log() << Verbose(1) << "Generating sub spaces ..." << std::endl;
@@ -526 +525 @@
   }
 
+  size_t run=1; // counting iterations
+  double threshold = 1.;  // containing threshold value
+  while ((threshold > 1e-10) && (run < 10)) {
+    // for every dimension
+    for (size_t dim = 0; dim< subspacelimit;++dim) {
+      // for every index set of this dimension
+      Log() << Verbose(0) << std::endl << std::endl;
+      Log() << Verbose(0) << "Current dimension is " << dim << std::endl;
+      std::pair<SubspaceMap::const_iterator,SubspaceMap::const_iterator> Bounds = Dimension_to_Indexset.equal_range(dim);
+      for (SubspaceMap::const_iterator IndexsetIter = Bounds.first;
+          IndexsetIter != Bounds.second;
+          ++IndexsetIter) {
+        Subspace& subspace = *(IndexsetIter->second);
+        // show the index set
+        Log() << Verbose(0) << std::endl;
+        Log() << Verbose(1) << "Current subspace is " << subspace << std::endl;
+
+        // solve
+        subspace.calculateEigenSubspace();
+
+        // note that assignment to global eigenvectors all remains within subspace
+      }
+    }
+
+    // print list of similar eigenvectors
+    BOOST_FOREACH( size_t index, AllIndices) {
+      Log() << Verbose(2) << "Similar to " << index << "th current eigenvector " << *(CurrentEigenvectors[index]) << " are:" << std::endl;
+      BOOST_FOREACH( SubspaceMap::value_type iter, Dimension_to_Indexset) {
+        const VectorContent & CurrentEV = (iter.second)->getEigenvectorParallelToFullOne(index);
+        if (!CurrentEV.IsZero())
+          Log() << Verbose(2) << CurrentEV << std::endl;
+      }
+      Log() << Verbose(2) << std::endl;
+    }
+
+    // create new CurrentEigenvectors from averaging parallel ones.
+    BOOST_FOREACH(size_t index, AllIndices) {
+      CurrentEigenvectors[index]->setZero();
+      CurrentEigenvalues[index] = 0.;
+      size_t count = 0;
+      BOOST_FOREACH( SubspaceMap::value_type iter, Dimension_to_Indexset) {
+        const VectorContent CurrentEV = (iter.second)->getEigenvectorParallelToFullOne(index);
+        *CurrentEigenvectors[index] += CurrentEV * (iter.second)->getEigenvalueOfEigenvectorParallelToFullOne(index);
+        CurrentEigenvalues[index] += (iter.second)->getEigenvalueOfEigenvectorParallelToFullOne(index);
+        if (!CurrentEV.IsZero())
+          count++;
+      }
+      *CurrentEigenvectors[index] *= 1./CurrentEigenvalues[index];
+      CurrentEigenvalues[index] /= (double)count;
+    }
+
+    // check orthonormality
+    threshold = calculateOrthogonalityThreshold(AllIndices, CurrentEigenvectors);
+    bool dontOrthonormalization = checkOrthogonality(AllIndices, CurrentEigenvectors);
+
+    // orthonormalize
+    if (!dontOrthonormalization) {
+      Log() << Verbose(0) << "Orthonormalizing ... " << std::endl;
+      for (IndexSet::const_iterator firstindex = AllIndices.begin();
+          firstindex != AllIndices.end();
+          ++firstindex) {
+        for (IndexSet::const_iterator secondindex = firstindex;
+            secondindex != AllIndices.end();
+            ++secondindex) {
+          if (*firstindex == *secondindex) {
+            (*CurrentEigenvectors[*secondindex]) *= 1./(*CurrentEigenvectors[*secondindex]).Norm();
+          } else {
+            (*CurrentEigenvectors[*secondindex]) -=
+                ((*CurrentEigenvectors[*firstindex])*(*CurrentEigenvectors[*secondindex]))
+                *(*CurrentEigenvectors[*firstindex]);
+          }
+        }
+      }
+    }
+
+//    // check orthonormality again
+//    checkOrthogonality(AllIndices, CurrentEigenvectors);
+
+    // put obtained eigenvectors into full space
+    FullSpace.setEigenpairs(CurrentEigenvectors, CurrentEigenvalues);
+
+    // show new ones
+    Log() << Verbose(0) << "Resulting new eigenvectors and -values, run " << run << " are:" << std::endl;
+    BOOST_FOREACH( size_t index, AllIndices) {
+      Log() << Verbose(0) << *CurrentEigenvectors[index] << " with " << CurrentEigenvalues[index] << std::endl;
+    }
+    run++;
+  }
+
+
   CPPUNIT_ASSERT_EQUAL(0,0);
 }

src/unittests/SubspaceFactorizerUnittest.hpp

@@ -40 +40 @@
 
   enum { matrixdimension = 3 };
+  enum { subspacelimit = 2 };
 private: