source: molecuilder/src@ 79cd79

Name Size Rev Age Author Last Change
../
analyzer.cpp 22.2 KB ​ e6971b   17 years FrederikHeber analyzer has been adapted to the aforementioned change in the calling …
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 …
boundary.cpp 45.4 KB ​ dfc1c7   17 years FrederikHeber moved all definitions from boundary.hpp to molecules.hpp, and renamed …
boundary.hpp 2.5 KB ​ dfc1c7   17 years FrederikHeber moved all definitions from boundary.hpp to molecules.hpp, and renamed …
builder.cpp 59.3 KB ​ 79cd79   17 years FrederikHeber new function: molecule::OutputTemperatureFromTrajectories() stores …
config.cpp 64.6 KB ​ d473c3   17 years FrederikHeber BUGFIX: config::SaveMPQC() used molecule::DetermineCenter() which …
datacreator.cpp 28.3 KB ​ e6372f   17 years FrederikHeber The entries in the Header of ForceMatrix are now separated by tabs, …
datacreator.hpp 4.0 KB ​ db3ea3   17 years FrederikHeber BIG change: Hcorrection included and bugfix of analyzer (wrt forces) …
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 161 bytes ​ 3d4088   17 years FrederikHeber Included missing silicon and took more or lesss sensible values for …
Hbonddistance.db 188 bytes ​ 3d4088   17 years FrederikHeber Included missing silicon and took more or lesss sensible values for …
helpers.cpp 5.3 KB ​ 7b67a3   17 years FrederikHeber Splitting MatrrixContainer::ParseMatrix in ParseMatrix ParseMatrix …
helpers.hpp 8.2 KB ​ 9185c8   17 years FrederikHeber cosmetics
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 31.3 KB ​ ff74f7   17 years FrederikHeber config::SaveMPQC() included in headers and used in …
molecules.cpp 207.8 KB ​ 79cd79   17 years FrederikHeber new function: molecule::OutputTemperatureFromTrajectories() stores …
molecules.hpp 17.4 KB ​ 79cd79   17 years FrederikHeber new function: molecule::OutputTemperatureFromTrajectories() stores …
orbitals.db 442 bytes ​ 3d4088   17 years FrederikHeber Included missing silicon and took more or lesss sensible values for …
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 ​ 0f7a85   17 years FrederikHeber BUGFIX: elements.db is now using path instead of file elements …
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 ​ a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
vector.cpp 24.5 KB ​ 8f8621   17 years FrederikHeber Rename of class vector to Vector to avoid conflict with vector from STL.
vector.hpp 2.0 KB ​ 8f8621   17 years FrederikHeber Rename of class vector to Vector to avoid conflict with vector from STL.
verbose.cpp 1.7 KB ​ f75030   17 years FrederikHeber Lots of for loops now count in reverse order where it does not matter, …
  • Property mode set to 040000
Note: See TracBrowser for help on using the repository browser.