source: molecuilder/src@ 68cfd1

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 ​ a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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 ​ 0f7a85   17 years FrederikHeber BUGFIX: elements.db is now using path instead of file elements …
parser.hpp 3.5 KB ​ 7b67a3   17 years FrederikHeber Splitting MatrrixContainer::ParseMatrix in ParseMatrix ParseMatrix …
parser.cpp 32.2 KB ​ 7b67a3   17 years FrederikHeber Splitting MatrrixContainer::ParseMatrix in ParseMatrix ParseMatrix …
orbitals.db 442 bytes ​ 3d4088   17 years FrederikHeber Included missing silicon and took more or lesss sensible values for …
molecules.hpp 18.5 KB ​ 556157   17 years FrederikHeber thermostats enumerator, necessary variables included in class config, …
molecules.cpp 241.8 KB ​ 68cfd1   17 years FrederikHeber corrected molecule::VerletForceIntegration() and analyzer creates data …
moleculelist.cpp 31.6 KB ​ 63b5c31   17 years FrederikHeber Implemented molecule::LinearInterpolationBetweenConfiguration(). …
Makefile.am 854 bytes ​ bb28e0   17 years FrederikHeber Some files were missing in the repository pseudopotentials and the …
joiner.cpp 8.1 KB ​ 7b67a3   17 years FrederikHeber Splitting MatrrixContainer::ParseMatrix in ParseMatrix ParseMatrix …
helpers.hpp 8.2 KB ​ 9185c8   18 years FrederikHeber cosmetics
helpers.cpp 5.3 KB ​ 7b67a3   17 years FrederikHeber Splitting MatrrixContainer::ParseMatrix in ParseMatrix ParseMatrix …
Hbonddistance.db 188 bytes ​ 3d4088   17 years FrederikHeber Included missing silicon and took more or lesss sensible values for …
Hbondangle.db 161 bytes ​ 3d4088   17 years FrederikHeber Included missing silicon and took more or lesss sensible values for …
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 4.9 KB ​ c49678   17 years FrederikHeber Lots of conversion factors for various units Were taken from PCP defs.h
datacreator.hpp 4.0 KB ​ db3ea3   17 years FrederikHeber BIG change: Hcorrection included and bugfix of analyzer (wrt forces) …
datacreator.cpp 28.3 KB ​ e6372f   17 years FrederikHeber The entries in the Header of ForceMatrix are now separated by tabs, …
config.cpp 70.4 KB ​ 68cfd1   17 years FrederikHeber corrected molecule::VerletForceIntegration() and analyzer creates data …
builder.cpp 60.8 KB ​ 556157   17 years FrederikHeber thermostats enumerator, necessary variables included in class config, …
boundary.hpp 2.5 KB ​ dfc1c7   17 years FrederikHeber moved all definitions from boundary.hpp to molecules.hpp, and renamed …
boundary.cpp 45.4 KB ​ dfc1c7   17 years FrederikHeber moved all definitions from boundary.hpp to molecules.hpp, and renamed …
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 23.8 KB ​ 68cfd1   17 years FrederikHeber corrected molecule::VerletForceIntegration() and analyzer creates data …
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