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../
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analyzer.cpp
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32.3 KB
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d40e32
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17 years
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FrederikHeber |
Analyzer now produces data file with Frobenius norm of hessian matrix.
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atom.cpp
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2.7 KB
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644ba1
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17 years
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FrederikHeber |
Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
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bond.cpp
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3.9 KB
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75793b2
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17 years
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FrederikHeber |
these are all smaller fixes due to extensively enabled compiler …
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boundary.cpp
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48.4 KB
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59f86c
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17 years
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FrederikHeber |
VolumeOfConvexEnvelope() has new parameter with tecplot ofstream and …
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boundary.hpp
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2.5 KB
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59f86c
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17 years
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FrederikHeber |
VolumeOfConvexEnvelope() has new parameter with tecplot ofstream and …
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builder.cpp
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65.8 KB
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59f86c
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17 years
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FrederikHeber |
VolumeOfConvexEnvelope() has new parameter with tecplot ofstream and …
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config.cpp
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67.2 KB
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f89a9e
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17 years
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FrederikHeber |
config::Save() and config::SaveMPQC() now take string for filename, …
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datacreator.cpp
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35.1 KB
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5fd79e
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17 years
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FrederikHeber |
Implemented Frobenius norm calculation for class HessianMatrix
…
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datacreator.hpp
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4.6 KB
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5fd79e
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17 years
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FrederikHeber |
Implemented Frobenius norm calculation for class HessianMatrix
…
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defs.hpp
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4.1 KB
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79cd79
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17 years
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FrederikHeber |
new function: molecule::OutputTemperatureFromTrajectories() stores …
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element.cpp
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1.4 KB
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375dcf
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17 years
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FrederikHeber |
introduced shieldings to analyzer and joiner
both now handle …
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elements.db
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4.4 KB
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a0bcf1
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17 years
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FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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graph.cpp
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885 bytes
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5f5df2
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17 years
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FrederikHeber |
Begin of implementing classes Graph, SubGraph, Node and Edge.
So far …
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graph.hpp
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1.5 KB
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5f5df2
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17 years
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FrederikHeber |
Begin of implementing classes Graph, SubGraph, Node and Edge.
So far …
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Hbondangle.db
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180 bytes
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139f8c
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17 years
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FrederikHeber |
corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
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Hbonddistance.db
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204 bytes
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139f8c
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17 years
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FrederikHeber |
corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
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helpers.cpp
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5.7 KB
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45105b
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17 years
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FrederikHeber |
New function IsValidNumber(): checks whether a command line argument …
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helpers.hpp
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8.3 KB
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45105b
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17 years
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FrederikHeber |
New function IsValidNumber(): checks whether a command line argument …
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joiner.cpp
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11.2 KB
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348b6a
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17 years
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FrederikHeber |
Implemented analysis of magnetic susceptibilites.
This is very …
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Makefile.am
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855 bytes
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644ba1
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17 years
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FrederikHeber |
Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
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moleculelist.cpp
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31.9 KB
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f89a9e
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17 years
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FrederikHeber |
config::Save() and config::SaveMPQC() now take string for filename, …
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molecules.cpp
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211.2 KB
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f5d7e1
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17 years
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FrederikHeber |
molecule::PickLocalBackEdges(): BUGFIX: if Walker as not in subgraph, …
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molecules.hpp
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17.6 KB
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f89a9e
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17 years
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FrederikHeber |
config::Save() and config::SaveMPQC() now take string for filename, …
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orbitals.db
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442 bytes
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139f8c
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17 years
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FrederikHeber |
corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
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parser.cpp
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46.7 KB
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25f5089
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17 years
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FrederikHeber |
Added some commentary to HessianMatrix::SumSubHessians to ease debugging
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parser.hpp
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4.4 KB
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348b6a
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17 years
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FrederikHeber |
Implemented analysis of magnetic susceptibilites.
This is very …
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periodentafel.cpp
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9.7 KB
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88e31c
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17 years
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FrederikHeber |
periodentafel::LoadPeriodentafel(): if other dbs fail, we just give a …
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periodentafel.hpp
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2.5 KB
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0f7a85
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17 years
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FrederikHeber |
BUGFIX: elements.db is now using path instead of file
elements …
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stackclass.hpp
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9.0 KB
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f75030
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17 years
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FrederikHeber |
Lots of for loops now count in reverse order where it does not matter, …
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valence.db
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1.5 KB
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139f8c
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17 years
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FrederikHeber |
corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
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vector.cpp
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24.5 KB
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8e52aa
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17 years
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FrederikHeber |
BUGFIX: Normalize() would try to normalize a zero vector which ended …
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vector.hpp
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2.0 KB
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8f8621
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17 years
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FrederikHeber |
Rename of class vector to Vector to avoid conflict with vector from STL.
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verbose.cpp
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1.7 KB
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f75030
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17 years
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FrederikHeber |
Lots of for loops now count in reverse order where it does not matter, …
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