source: molecuilder/src/joiner.cpp

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Diff Rev Age Author Log Message
(edit) @1f2e46   15 years FrederikHeber Huge change: Log() << Verbose(.) --> DoLog(.) && (Log() << Verbose(.) …
(edit) @e6fe8a   16 years FrederikHeber cstring header was missing in files, supplying definition of strlen, …
(edit) @543ce4   16 years FrederikHeber Huge change from ofstream * (const) out --> Log(). - first shift was …
(edit) @390a2b   16 years Saskia Metzler Ticket 11: use templates and/or traits to fix Malloc/ReAlloc-Free …
(edit) @c3a303   16 years FrederikHeber Merge branch 'master' into ConcaveHull Conflicts: …
(edit) @a048fa   16 years FrederikHeber fixed indentation from tabs to two spaces.
(edit) @f39735   16 years FrederikHeber Merge branch 'MultipleMolecules' Conflicts: …
(edit) @1b2aa1   16 years FrederikHeber Fix indentation from tab to two spaces. The trouble was caused at the …
(edit) @59a745   16 years FrederikHeber Merge branch 'test' Conflicts: molecuilder/src/analyzer.cpp …
(edit) @3b470f   16 years FrederikHeber Merge branch 'Thermostat' Conflicts: .gitignore Makefile.am …
(edit) @09f4dc   16 years FrederikHeber Merge branch 'HessianMatrix'
(edit) @97c751   17 years FrederikHeber Chi integration had some copy&paste error
(edit) @e08f45   17 years FrederikHeber Merge branch 'ConcaveHull' of ../espack2 into ConcaveHull Conflicts: …
(edit) @dafe43   17 years FrederikHeber Merge ../espack3
(edit) @848729   17 years FrederikHeber Just a temporary commit
(edit) @f98e5a   17 years FrederikHeber HessianMatrix implemented fully, but not yet working, probably due to …
(edit) @002351   17 years FrederikHeber Implemented analysis of magnetic susceptibilites. This is very …
(edit) @348b6a   17 years FrederikHeber Implemented analysis of magnetic susceptibilites. This is very …
(edit) @aa2e37   17 years FrederikHeber HessianMatrix implemented fully, but not yet working, probably due to …
(edit) @b4c71a   17 years FrederikHeber ColumnCounter -> *ColumnCounter columns of the MatrixContainer class …
(edit) @d87482   17 years FrederikHeber Introduced new class HessianMatrix derived from MatrixContainer, which …
(edit) @7b67a3   17 years FrederikHeber Splitting MatrrixContainer::ParseMatrix in ParseMatrix ParseMatrix …
(edit) @db3ea3   17 years FrederikHeber BIG change: Hcorrection included and bugfix of analyzer (wrt forces) … JoinAnalysis_works_for_forces
(edit) @375dcf   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
(edit) @33c05d   17 years FrederikHeber one lousy space added
(edit) @59ddad   17 years FrederikHeber joiner now writes ENERGYPERFRAGMENT file for adaptive BOSSANOVA
(edit) @115bf4   17 years FrederikHeber ForcesFile and TEFactors are _needed_, reincorporated. UniqueFragments …
(edit) @c75363   17 years FrederikHeber HUGE REWRITE to allow for adaptive increase of the bond order, first …
(add) @a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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