source: molecuilder/src@ 534899

Name Size Rev Age Author Last Change
../
analyzer.cpp 25.0 KB ​ 93d0ee   17 years FrederikHeber Analyzer now prints usable ShieldingsPAS data and plot files (so that …
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 48.3 KB ​ 7a3724   17 years FrederikHeber new version of Tesselation::GuessStartingTriangle() seems to fix …
boundary.hpp 2.5 KB ​ dfc1c7   17 years FrederikHeber moved all definitions from boundary.hpp to molecules.hpp, and renamed …
builder.cpp 64.9 KB ​ 136e89   17 years FrederikHeber ParseCommandLineOptions(): All cases now make thorough checks …
config.cpp 64.9 KB ​ 45d5cc   17 years FrederikHeber changed basis set for mpqc from STO-3G to 3-21G (more stable with …
datacreator.cpp 28.9 KB ​ b248ca   17 years FrederikHeber new function AppendOutputFile() for appending to output files whereas …
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 32.1 KB ​ 372c4cd   17 years FrederikHeber BUGFIX: AssignKeySetsToFragment() had FragmentCounter-- at wrong place …
molecules.cpp 210.7 KB ​ a7e452   17 years FrederikHeber molecule::VerletForceIntegration() different code, same algorithm …
molecules.hpp 17.6 KB ​ 5a78f5   17 years FrederikHeber BUGFIXES: CyclicStructureAnalysis() now compatible to disconnected …
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 24.5 KB ​ 8e52aa   17 years FrederikHeber BUGFIX: Normalize() would try to normalize a zero vector which ended …
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, …
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