source: molecuilder/src@ 6ce722

Name Size Rev Age Author Last Change
../
verbose.cpp 1.7 KB ​ f75030   18 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
vector.hpp 2.0 KB ​ 8f8621   17 years FrederikHeber Rename of class vector to Vector to avoid conflict with vector from STL.
vector.cpp 24.5 KB ​ 8e52aa   17 years FrederikHeber BUGFIX: Normalize() would try to normalize a zero vector which ended …
valence.db 1.5 KB ​ 139f8c   17 years FrederikHeber corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
stackclass.hpp 9.0 KB ​ f75030   18 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
periodentafel.hpp 2.5 KB ​ 0f7a85   17 years FrederikHeber BUGFIX: elements.db is now using path instead of file elements …
periodentafel.cpp 9.7 KB ​ 88e31c   17 years FrederikHeber periodentafel::LoadPeriodentafel(): if other dbs fail, we just give a …
parser.hpp 4.2 KB ​ f98e5a   17 years FrederikHeber HessianMatrix implemented fully, but not yet working, probably due to …
parser.cpp 46.7 KB ​ ab64f4   17 years FrederikHeber Added some commentary to HessianMatrix::SumSubHessians to ease debugging
orbitals.db 442 bytes ​ 139f8c   17 years FrederikHeber corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
molecules.hpp 17.6 KB ​ f89a9e   17 years FrederikHeber config::Save() and config::SaveMPQC() now take string for filename, …
molecules.cpp 211.2 KB ​ f5d7e1   17 years FrederikHeber molecule::PickLocalBackEdges(): BUGFIX: if Walker as not in subgraph, …
moleculelist.cpp 31.9 KB ​ f89a9e   17 years FrederikHeber config::Save() and config::SaveMPQC() now take string for filename, …
Makefile.am 855 bytes ​ 644ba1   17 years FrederikHeber Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
joiner.cpp 9.6 KB ​ f98e5a   17 years FrederikHeber HessianMatrix implemented fully, but not yet working, probably due to …
helpers.hpp 8.3 KB ​ 45105b   17 years FrederikHeber New function IsValidNumber(): checks whether a command line argument …
helpers.cpp 5.7 KB ​ 45105b   17 years FrederikHeber New function IsValidNumber(): checks whether a command line argument …
Hbonddistance.db 204 bytes ​ 139f8c   17 years FrederikHeber corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
Hbondangle.db 180 bytes ​ 139f8c   17 years FrederikHeber corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
graph.cpp 266 bytes ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
elements.db 4.4 KB ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
element.cpp 1.4 KB ​ 375dcf   17 years FrederikHeber introduced shieldings to analyzer and joiner both now handle …
defs.hpp 4.1 KB ​ 79cd79   17 years FrederikHeber new function: molecule::OutputTemperatureFromTrajectories() stores …
datacreator.hpp 4.6 KB ​ 95628a   17 years FrederikHeber Implemented Frobenius norm calculation for class HessianMatrix …
datacreator.cpp 35.1 KB ​ 95628a   17 years FrederikHeber Implemented Frobenius norm calculation for class HessianMatrix …
config.cpp 67.2 KB ​ f89a9e   17 years FrederikHeber config::Save() and config::SaveMPQC() now take string for filename, …
builder.cpp 65.8 KB ​ 59f86c   17 years FrederikHeber VolumeOfConvexEnvelope() has new parameter with tecplot ofstream and …
boundary.hpp 2.5 KB ​ 59f86c   17 years FrederikHeber VolumeOfConvexEnvelope() has new parameter with tecplot ofstream and …
boundary.cpp 48.4 KB ​ 59f86c   17 years FrederikHeber VolumeOfConvexEnvelope() has new parameter with tecplot ofstream and …
bond.cpp 3.9 KB ​ 75793b2   18 years FrederikHeber these are all smaller fixes due to extensively enabled compiler …
atom.cpp 2.7 KB ​ 644ba1   17 years FrederikHeber Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
analyzer.cpp 28.7 KB ​ 6ce722   17 years FrederikHeber Analyzer now produces data file with Frobenius norm of hessian matrix.
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