# # ChangeLog for src/Fragmentation/Summation # # Generated by Trac 1.4.4 # Mar 18, 2025, 12:56:55 PM Fri, 14 Dec 2012 17:39:41 GMT Frederik Heber <heber@…> [b8f0b25] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Automation/FragmentationChargeDensity.cpp (modified) * src/Fragmentation/Automation/FragmentationChargeDensity.hpp (modified) * src/Fragmentation/Automation/FragmentationResults.cpp (modified) * src/Fragmentation/Automation/FragmentationResults.hpp (modified) * src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/AllLevelSummator.hpp (modified) * src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/SumUpPerLevel.hpp (modified) Extended FragmentResults and FragmentationChargeDensity to contain ... Fri, 14 Dec 2012 17:39:41 GMT Frederik Heber <heber@…> [69e065] * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) Added getContributionForIndexSet() and ...Value...() to ... Fri, 14 Dec 2012 17:39:41 GMT Frederik Heber <heber@…> [07266b] * src/Fragmentation/Summation/SetValueMap.hpp (modified) Added SetValueMap::getConstValue() for getting const reference to ... Mon, 10 Dec 2012 10:10:58 GMT Frederik Heber <heber@…> [19c50e] * src/Fragmentation/Automation/FragmentationResults.cpp (modified) * src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/AllLevelSummator.hpp (modified) * src/Fragmentation/Summation/IndexSetContainer.cpp (modified) * src/Fragmentation/Summation/IndexSetContainer.hpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalFullSummator.hpp (deleted) * src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/SortedVector.hpp (modified) * src/Fragmentation/Summation/SubsetMap.cpp (modified) * src/Fragmentation/Summation/SubsetMap.hpp (modified) * src/Fragmentation/Summation/SumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.hpp (modified) IndexSetContainer now treats super set specially. - The super set ... Mon, 10 Dec 2012 10:10:58 GMT Frederik Heber <heber@…> [a3112d] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/SumUpPerLevel.hpp (modified) (Orthogonal)SumUpPerLevel now is template for the data structure, ... Mon, 10 Dec 2012 10:10:57 GMT Frederik Heber <heber@…> [a2295a] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.cpp (modified) * src/Fragmentation/Automation/VMGFragmentController.hpp (modified) * src/Fragmentation/Summation/OrthogonalFullSummator.hpp (modified) * src/Jobs/VMGDataFused.hpp (modified) * src/Jobs/VMGDataMap.hpp (modified) * src/Jobs/VMGData_printKeyNames.hpp (modified) We now create one full potential VMGJob of each summed up grid per ... Tue, 27 Nov 2012 08:35:34 GMT Frederik Heber <heber@…> [3dd32f] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/AllLevelSummator.hpp (modified) * src/Fragmentation/Summation/OrthogonalFullSummator.hpp (modified) * src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/SumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) MatrixNrLookup ist now used const throughout templated functors. - ... Tue, 27 Nov 2012 08:35:34 GMT Frederik Heber <heber@…> [c9f9bb] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Converter/DataConverter.hpp (modified) * src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/AllLevelSummator.hpp (modified) * src/Fragmentation/Summation/OrthogonalFullSummator.hpp (modified) * src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/SumUpPerLevel.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) * src/UIElements/Makefile.am (modified) Combining FragmentResult's id and ...Data in ... Tue, 27 Nov 2012 08:35:34 GMT Frederik Heber <heber@…> [0398bd] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Converter/DataConverter.hpp (added) * src/Fragmentation/Converter/Makefile.am (added) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSumUpPerLevel.hpp (added) * src/Fragmentation/Summation/SumUpPerLevel.hpp (added) * src/Makefile.am (modified) Moved ConvertDataTo and ..SumUpPerLevel into distinct header files. Tue, 27 Nov 2012 08:35:34 GMT Frederik Heber <heber@…> [302345] * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) FIX: (Orthogonal)Summator would not create correct indices for ... Wed, 21 Nov 2012 12:46:30 GMT Frederik Heber <heber@…> [358ddb] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalFullSummator.hpp (added) * src/Jobs/Makefile.am (modified) * src/Jobs/VMGDataFused.hpp (added) * src/Jobs/VMGDataMap.hpp (added) * src/Jobs/VMGData_printKeyNames.hpp (added) FragmentationAutomationAction now also sums up potential and obtain ... Fri, 16 Nov 2012 14:13:46 GMT Frederik Heber <heber@…> [27afbf] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/ValuePrinter.hpp (modified) * src/Fragmentation/Summation/writeTable.hpp (added) FragmentationAutomationAction now prints table of results for energy, ... Fri, 16 Nov 2012 14:13:46 GMT Frederik Heber <heber@…> [c42a43] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/ValuePrinter.hpp (added) Added ValuePrinter with templated operator() for mpl::for_each to ... Fri, 16 Nov 2012 14:13:46 GMT Frederik Heber <heber@…> [20b3df] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/HeaderPrinter.hpp (added) * src/Fragmentation/Summation/Makefile.am (modified) Added HeaderPrinter with templated operator() for mpl::for_each to ... Fri, 16 Nov 2012 14:13:45 GMT Frederik Heber <heber@…> [beb16e] * src/Fragmentation/SetValues/Histogram.cpp (modified) * src/Fragmentation/SetValues/Histogram.hpp (modified) * src/Fragmentation/SetValues/IndexedVectors.cpp (modified) * src/Fragmentation/SetValues/IndexedVectors.hpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSummation_impl.hpp (modified) * src/Fragmentation/Summation/ZeroInstance.hpp (added) * src/Jobs/Grid/SamplingGrid.cpp (modified) * src/Jobs/Grid/SamplingGrid.hpp (modified) Added template function ZeroInstance to have zero value in ... Fri, 16 Nov 2012 14:13:45 GMT Frederik Heber <heber@…> [3102010] * src/Fragmentation/Summation/OrthogonalSummation.hpp (modified) * src/Fragmentation/Summation/Summation.hpp (modified) Getter (Orthogonal)Summation::getSetVales() added. - this is ... Fri, 16 Nov 2012 14:13:45 GMT Frederik Heber <heber@…> [ff9963] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/AllLevelOrthogonalSummator.hpp (moved) * src/Fragmentation/Summation/AllLevelSummator.hpp (moved) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSummation.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummation_impl.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/Summation.hpp (modified) * src/Fragmentation/Summation/Summation_impl.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) * src/Fragmentation/Summation/unittests/OrthogonalSummationUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/SummationUnitTest.cpp (modified) (Orthogonal)Summation now goes level-wise. - print(Orthogonal)Sum ... Fri, 16 Nov 2012 14:13:45 GMT Frederik Heber <heber@…> [8a0e78] * src/Fragmentation/Summation/IndexSetContainer.cpp (modified) * src/Fragmentation/Summation/IndexSetContainer.hpp (modified) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.hpp (modified) Added IndexSetContainer::countSetsTillLevel() to count sets up to ... Fri, 16 Nov 2012 14:13:45 GMT Frederik Heber <heber@…> [a96b02] * src/Fragmentation/Summation/OrthogonalSummator.hpp (modified) * src/Fragmentation/Summation/Summator.hpp (modified) (Orthogonal)Summator now have internal instance Summation. - added ... Fri, 16 Nov 2012 14:13:44 GMT Frederik Heber <heber@…> [d199cc] * src/Fragmentation/Summation/SubsetMap.cpp (modified) * src/Fragmentation/Summation/SubsetMap.hpp (modified) Added new function SubsetMap::getMaximumSetLevel(). - just gives ... Fri, 16 Nov 2012 14:13:44 GMT Frederik Heber <heber@…> [db11d4] * src/Fragmentation/Summation/SubsetMap.cpp (modified) * src/Fragmentation/Summation/SubsetMap.hpp (modified) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.hpp (modified) Added SubsetMap::getMaximumSubsetLevel() to know up to which level to ... Thu, 15 Nov 2012 15:12:54 GMT Frederik Heber <heber@…> [fb69e9] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/IndexSetContainer.cpp (added) * src/Fragmentation/Summation/IndexSetContainer.hpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.hpp (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) Added conversion constructor from KeySetsContainer to ... Thu, 15 Nov 2012 15:03:31 GMT Frederik Heber <heber@…> [c40e15d] * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SetValue.hpp (modified) * src/Fragmentation/Summation/Summation.hpp (added) * src/Fragmentation/Summation/Summation_impl.hpp (added) * src/Fragmentation/Summation/Summator.hpp (added) * src/Fragmentation/Summation/printSum.hpp (added) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/SummationUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/SummationUnitTest.hpp (added) Added Summation, Summator, and printSum for non-orthogonal Summation. ... Thu, 15 Nov 2012 15:03:17 GMT Frederik Heber <heber@…> [c6ca23] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSummation.hpp (modified) * src/Fragmentation/Summation/OrthogonalSummator.hpp (moved) * src/Fragmentation/Summation/printOrthogonalSum.hpp (moved) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/OrthogonalSummationUnitTest.cpp (modified) Renamed Summator and printSum to OrthogonalSummator and ... Mon, 12 Nov 2012 16:04:54 GMT Frederik Heber <heber@…> [1f66c7] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/printKeyNames.hpp (added) * src/Fragmentation/Summation/printSum.hpp (modified) * src/Jobs/MPQCData_printKeyNames.hpp (moved) * src/Jobs/Makefile.am (modified) Renamed and extracted namespace FusionKeyNames -> printKeyNames. - ... Mon, 12 Nov 2012 16:04:54 GMT Frederik Heber <heber@…> [286e36] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/printSum.hpp (added) * src/Jobs/MPQCData_printName.hpp (modified) Placed template functor printSum into own module. Sat, 10 Nov 2012 15:57:58 GMT Frederik Heber <heber@…> [56df37] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/Summator.hpp (added) * src/Jobs/MPQCDataFused.hpp (added) * src/Jobs/MPQCDataMap.hpp (added) * src/Jobs/Makefile.am (modified) Added general-purpose Summator that is basis for OrthogonalSummation ... Thu, 08 Nov 2012 13:13:53 GMT Frederik Heber <heber@…> [965e2f] * src/Actions/FragmentationAction/FragmentationAutomationAction.cpp (modified) * src/Fragmentation/Summation/OrthogonalSummation.hpp (modified) * src/UIElements/Makefile.am (modified) Added OrthogonalSummation of eigenvalues as Histogram to ... Thu, 08 Nov 2012 13:13:50 GMT Frederik Heber <heber@…> [e920061] * Makefile.am (modified) * configure.ac (modified) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Makefile.am (modified) * src/UIElements/Makefile.am (modified) * src/unittests/Makefile.am (modified) libMolecuilderFagmentationSummation is now just a normal convenience ... Thu, 08 Nov 2012 13:13:19 GMT Frederik Heber <heber@…> [40698b] * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.hpp (modified) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.hpp (modified) FIX: Include paths for unit tests lacked ... Thu, 08 Nov 2012 13:13:19 GMT Frederik Heber <heber@…> [1e7dd4] * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/OrthogonalSummation.hpp (added) * src/Fragmentation/Summation/OrthogonalSummation_impl.hpp (added) * src/Fragmentation/Summation/SetValue.hpp (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/OrthogonalSummationUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/OrthogonalSummationUnitTest.hpp (added) Added OrthogonalSummation and unit test. Thu, 08 Nov 2012 13:13:18 GMT Frederik Heber <heber@…> [0a387e] * src/Fragmentation/Summation/SetValueMap.hpp (modified) * src/Fragmentation/Summation/unittests/SetValueMapUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/SetValueMapUnitTest.hpp (modified) SetValueMap's internal Lookup now is const iterable. - added unit ... Thu, 08 Nov 2012 13:13:18 GMT Frederik Heber <heber@…> [c508fea] * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SetValueMap.hpp (added) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/SetValueMapUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/SetValueMapUnitTest.hpp (added) Added SetValueMap that contains association from IndexSet to SetValue. Thu, 08 Nov 2012 13:13:13 GMT Frederik Heber <heber@…> [30abdc] * src/Fragmentation/Summation/SetValue.hpp (modified) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/SetValueUnitTest.cpp (modified) * src/Fragmentation/Summation/unittests/SetValueUnitTest.hpp (modified) * src/Fragmentation/Summation/unittests/stubs/SetValueMap_Mock.hpp (added) * src/Fragmentation/Summation/unittests/stubs/SubsetMap_Mock.hpp (added) SetValue now has a contribution along with its value. - ... Mon, 29 Oct 2012 09:10:02 GMT Frederik Heber <heber@…> [7bed4e] * src/Fragmentation/Summation/SetValue.hpp (modified) SetValue is now an Observable. Mon, 29 Oct 2012 09:10:02 GMT Frederik Heber <heber@…> [d699de] * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SetValue.hpp (added) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/SetValueUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/SetValueUnitTest.hpp (added) Added templated SetValue with unit test. - set containment is ... Mon, 29 Oct 2012 09:10:02 GMT Frederik Heber <heber@…> [2df580] * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SubsetMap.cpp (added) * src/Fragmentation/Summation/SubsetMap.hpp (added) * src/Fragmentation/Summation/unittests/Makefile.am (modified) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/SubsetMapUnitTest.hpp (added) Added SubsetMap which is a container to a lookup map from IndexSet to ... Mon, 29 Oct 2012 09:10:02 GMT Frederik Heber <heber@…> [063fab] * src/Fragmentation/Summation/IndexSetContainer.hpp (added) * src/Fragmentation/Summation/Makefile.am (modified) * src/Fragmentation/Summation/SortedVector.hpp (added) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/IndexSetContainerUnitTest.hpp (added) * src/Fragmentation/Summation/unittests/Makefile.am (modified) Added SortedVector and use in IndexSetContainer. - the SortedVector ... Mon, 29 Oct 2012 09:10:02 GMT Frederik Heber <heber@…> [146c26d] * Makefile.am (modified) * configure.ac (modified) * src/Fragmentation/Summation/IndexSet.cpp (added) * src/Fragmentation/Summation/IndexSet.hpp (added) * src/Fragmentation/Summation/Makefile.am (added) * src/Fragmentation/Summation/unittests/IndexSetUnitTest.cpp (added) * src/Fragmentation/Summation/unittests/IndexSetUnitTest.hpp (added) * src/Fragmentation/Summation/unittests/Makefile.am (added) Added class IndexSet and unit test. - IndexSet contains the set of ...