Changeset e828c0 for src/LinearAlgebra/Subspace.hpp

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:

4fbca9c, f03705

Parents:

1fb318

git-author:

Frederik Heber <heber@…> (12/04/10 18:10:56)

git-committer:

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

Message:

SubspaceFactorizer is now hierarchical.

• higher order subspace matrices are only corrections to lower order ones.
• i.e. eigenvectors obtained from there have all lower ones projected and substracted.

File:

• src/LinearAlgebra/Subspace.hpp (modified) (1 diff)

src/LinearAlgebra/Subspace.hpp

@@ -45 +45 @@
   bool removeSubset(boost::shared_ptr<Subspace> &_s);
 
+  // solving
   void calculateEigenSubspace();
-  void correctEigenvectorsFromSubIndices();
+
+  // accessing
   const MatrixContent & getEigenvectorMatrixInFullSpace();
   const eigenvectorset & getEigenvectorsInFullSpace();
   const VectorContent getEigenvectorParallelToFullOne(size_t i);
   const double getEigenvalueOfEigenvectorParallelToFullOne(size_t i);
-  void createLocalMapping();
+  const subset & getSubIndices() const;
 
 private:
 
+  void createLocalMapping();
   void invertLocalToGlobalMapping();
   void getSubspacematrixFromBigmatrix(const MatrixContent & bigmatrix);
+  void sortEigenvectors();
+  void correctEigenvectorsFromSubIndices();
+  void correctProjectionMatricesFromSubIndices();
+  void scaleEigenvectorsbyEigenvalue();
+  void getNormofEigenvectorAsEigenvalue();
   void createProjectionMatrices();
-  void projectFullSpaceMatrixToSubspace();
+  const MatrixContent projectFullspaceMatrixToSubspace(const MatrixContent &_fullmatrix) const;
+  const MatrixContent projectSubspaceMatrixToFullspace(const MatrixContent &_subspacematrix) const;
 
   mapping LocalToGlobal;