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
|
Last change
on this file since 35fbef was 40be55, checked in by Frederik Heber <heber@…>, 15 years ago |
|
Current stable version of SubspaceFactorizer.
can:
- functions embedSubspaceMatrix() and getSubspaceMatrix() to embed and to
obtain the small block matrix from/in a big one
- we construct the index set
- we construct the block matrices
- we solve the eigensystems
- we transfer the eigenvalues back
- we associate to original eigenvectors by parallelness, uniquely within a
subset of indices.
- we construct the new set of eigenvectors by averaging.
can't:
- resulting ev are not orthonormalized or checked to be
- no iteration yet
|
-
Property mode
set to
100644
|
|
File size:
1.2 KB
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| Line | |
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| 1 | /*
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| 2 | * SubspaceFactorizerUnittest.hpp
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| 3 | *
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| 4 | * Created on: Nov 13, 2010
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| 5 | * Author: heber
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| 6 | */
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| 7 |
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| 8 | #ifndef SUBSPACEFACTORIZERUNITTEST_HPP_
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| 9 | #define SUBSPACEFACTORIZERUNITTEST_HPP_
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| 10 |
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| 11 | #include <cppunit/extensions/HelperMacros.h>
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| 12 |
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| 13 | typedef std::set<size_t> IndexSet;
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| 14 | typedef std::multimap< size_t, boost::shared_ptr<IndexSet> > IndexMap;
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| 15 | typedef std::list< boost::shared_ptr<VectorContent> > VectorList;
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| 16 | typedef std::vector< boost::shared_ptr<VectorContent> > VectorArray;
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| 17 |
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| 18 | class MatrixContent;
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| 19 |
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| 20 | class SubspaceFactorizerUnittest : public CppUnit::TestFixture
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| 21 | {
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| 22 | CPPUNIT_TEST_SUITE( SubspaceFactorizerUnittest) ;
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| 23 | CPPUNIT_TEST ( BlockTest );
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| 24 | CPPUNIT_TEST ( EigenvectorTest );
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| 25 | CPPUNIT_TEST_SUITE_END();
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| 26 |
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| 27 | public:
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| 28 | void setUp();
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| 29 | void tearDown();
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| 30 |
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| 31 | void BlockTest();
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| 32 | void EigenvectorTest();
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| 33 |
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| 34 | MatrixContent *fourbyfour;
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| 35 |
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| 36 | MatrixContent ***transformation;
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| 37 | };
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| 38 |
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| 39 | MatrixContent * getSubspaceMatrix(MatrixContent &bigmatrix, const IndexSet &rowindexset, const IndexSet &columnindexset);
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| 40 | void embedSubspaceMatrix(MatrixContent &bigmatrix, MatrixContent &subsystem, const IndexSet &rowindexset, const IndexSet &columnindexset);
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| 41 | std::ostream & operator<<(std::ostream &ost, const IndexSet &indexset);
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| 42 |
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| 43 | #endif /* SUBSPACEFACTORIZERUNITTEST_HPP_ */
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