|
../
|
|
analyzer.cpp
|
25.5 KB
|
fa2d7d
|
17 years
|
FrederikHeber |
Analyzer now writes usable plot and data files for shielding …
|
|
atom.cpp
|
2.7 KB
|
644ba1
|
17 years
|
FrederikHeber |
Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
|
|
bond.cpp
|
3.9 KB
|
75793b2
|
17 years
|
FrederikHeber |
these are all smaller fixes due to extensively enabled compiler …
|
|
border.cpp
|
7.3 KB
|
6b3826
|
17 years
|
neuen |
In vector a function for calculation of the vector-(cross-)product has …
|
|
boundary.cpp
|
58.1 KB
|
6b3826
|
17 years
|
neuen |
In vector a function for calculation of the vector-(cross-)product has …
|
|
boundary.hpp
|
2.7 KB
|
6b3826
|
17 years
|
neuen |
In vector a function for calculation of the vector-(cross-)product has …
|
|
builder.cpp
|
65.8 KB
|
59f86c
|
17 years
|
FrederikHeber |
VolumeOfConvexEnvelope() has new parameter with tecplot ofstream and …
|
|
config.cpp
|
67.2 KB
|
f89a9e
|
17 years
|
FrederikHeber |
config::Save() and config::SaveMPQC() now take string for filename, …
|
|
datacreator.cpp
|
28.9 KB
|
fa2d7d
|
17 years
|
FrederikHeber |
Analyzer now writes usable plot and data files for shielding …
|
|
datacreator.hpp
|
4.1 KB
|
b248ca
|
17 years
|
FrederikHeber |
new function AppendOutputFile() for appending to output files whereas …
|
|
defs.hpp
|
4.1 KB
|
79cd79
|
17 years
|
FrederikHeber |
new function: molecule::OutputTemperatureFromTrajectories() stores …
|
|
element.cpp
|
1.4 KB
|
375dcf
|
17 years
|
FrederikHeber |
introduced shieldings to analyzer and joiner
both now handle …
|
|
elements.db
|
4.4 KB
|
a0bcf1
|
17 years
|
FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
|
|
graph.cpp
|
266 bytes
|
a0bcf1
|
17 years
|
FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
|
|
Hbondangle.db
|
180 bytes
|
139f8c
|
17 years
|
FrederikHeber |
corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
|
|
Hbonddistance.db
|
204 bytes
|
139f8c
|
17 years
|
FrederikHeber |
corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
|
|
helpers.cpp
|
5.7 KB
|
45105b
|
17 years
|
FrederikHeber |
New function IsValidNumber(): checks whether a command line argument …
|
|
helpers.hpp
|
8.3 KB
|
45105b
|
17 years
|
FrederikHeber |
New function IsValidNumber(): checks whether a command line argument …
|
|
joiner.cpp
|
8.1 KB
|
7b67a3
|
17 years
|
FrederikHeber |
Splitting MatrrixContainer::ParseMatrix in ParseMatrix
ParseMatrix …
|
|
Makefile.am
|
855 bytes
|
644ba1
|
17 years
|
FrederikHeber |
Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
|
|
moleculelist.cpp
|
31.9 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, …
|
|
molecules.hpp
|
17.6 KB
|
f89a9e
|
17 years
|
FrederikHeber |
config::Save() and config::SaveMPQC() now take string for filename, …
|
|
orbitals.db
|
442 bytes
|
139f8c
|
17 years
|
FrederikHeber |
corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
|
|
parser.cpp
|
32.2 KB
|
7b67a3
|
17 years
|
FrederikHeber |
Splitting MatrrixContainer::ParseMatrix in ParseMatrix
ParseMatrix …
|
|
parser.hpp
|
3.5 KB
|
7b67a3
|
17 years
|
FrederikHeber |
Splitting MatrrixContainer::ParseMatrix in ParseMatrix
ParseMatrix …
|
|
periodentafel.cpp
|
9.7 KB
|
88e31c
|
17 years
|
FrederikHeber |
periodentafel::LoadPeriodentafel(): if other dbs fail, we just give a …
|
|
periodentafel.hpp
|
2.5 KB
|
0f7a85
|
17 years
|
FrederikHeber |
BUGFIX: elements.db is now using path instead of file
elements …
|
|
stackclass.hpp
|
9.0 KB
|
f75030
|
17 years
|
FrederikHeber |
Lots of for loops now count in reverse order where it does not matter, …
|
|
valence.db
|
1.5 KB
|
139f8c
|
17 years
|
FrederikHeber |
corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
|
|
vector.cpp
|
25.0 KB
|
6b3826
|
17 years
|
neuen |
In vector a function for calculation of the vector-(cross-)product has …
|
|
vector.hpp
|
2.0 KB
|
6b3826
|
17 years
|
neuen |
In vector a function for calculation of the vector-(cross-)product has …
|
|
verbose.cpp
|
1.7 KB
|
f75030
|
17 years
|
FrederikHeber |
Lots of for loops now count in reverse order where it does not matter, …
|
