|
../
|
|
unittests
|
|
53ef0d4
|
8 years
|
FrederikHeber |
FIX: Missing CodePatterns_LDFLAGS or AM_LDFLAGS or missing boost …
|
|
createMatrixNrLookup.cpp
|
2.5 KB
|
9eb71b3
|
8 years
|
frederik.heber |
Commented out MemDebug include and Memory::ignore.
- MemDebug clashes …
|
|
createMatrixNrLookup.hpp
|
751 bytes
|
e0ae58d
|
11 years
|
FrederikHeber |
createMatrixNrLookup now requires a ValueMask.
- adapted all …
|
|
extractJobIds.hpp
|
795 bytes
|
fbf143
|
12 years
|
FrederikHeber |
Placed Containers, Converter, and SetValues as subfolders into …
|
|
FragmentationChargeDensity.cpp
|
3.5 KB
|
9eb71b3
|
8 years
|
frederik.heber |
Commented out MemDebug include and Memory::ignore.
- MemDebug clashes …
|
|
FragmentationChargeDensity.hpp
|
2.3 KB
|
ebadb4
|
8 years
|
FrederikHeber |
FragmentationChargeDensity requires additional zeroinstance in cstor.
|
|
FragmentationLongRangeResults.cpp
|
14.5 KB
|
9eb71b3
|
8 years
|
frederik.heber |
Commented out MemDebug include and Memory::ignore.
- MemDebug clashes …
|
|
FragmentationLongRangeResults.hpp
|
5.3 KB
|
45f4b6b
|
8 years
|
FrederikHeber |
FragmentationLongRangeResults requires additional zeroinstance in …
|
|
FragmentationResultContainer.cpp
|
5.3 KB
|
9eb71b3
|
8 years
|
frederik.heber |
Commented out MemDebug include and Memory::ignore.
- MemDebug clashes …
|
|
FragmentationResultContainer.hpp
|
6.7 KB
|
ea63cb
|
8 years
|
FrederikHeber |
Edges per Fragment passed on to FragmentationShortRangeResults.
- in …
|
|
FragmentationShortRangeResults.cpp
|
5.8 KB
|
9eb71b3
|
8 years
|
frederik.heber |
Commented out MemDebug include and Memory::ignore.
- MemDebug clashes …
|
|
FragmentationShortRangeResults.hpp
|
4.3 KB
|
ea63cb
|
8 years
|
FrederikHeber |
Edges per Fragment passed on to FragmentationShortRangeResults.
- in …
|
|
GridDownsampler.cpp
|
1.8 KB
|
9eb71b3
|
8 years
|
frederik.heber |
Commented out MemDebug include and Memory::ignore.
- MemDebug clashes …
|
|
GridDownsampler.hpp
|
723 bytes
|
11edf0
|
8 years
|
FrederikHeber |
Added GridDownsampler as static functor.
- extracted function from …
|
|
Makefile.am
|
4.5 KB
|
11edf0
|
8 years
|
FrederikHeber |
Added GridDownsampler as static functor.
- extracted function from …
|
|
MPQCData.cpp
|
5.2 KB
|
9eb71b3
|
8 years
|
frederik.heber |
Commented out MemDebug include and Memory::ignore.
- MemDebug clashes …
|
|
MPQCData.hpp
|
4.4 KB
|
6829d2
|
8 years
|
FrederikHeber |
MPQCData additionally stores the atomic number per nuclei.
- in case …
|
|
MPQCData_printKeyNames.hpp
|
2.6 KB
|
a3fc46
|
12 years
|
FrederikHeber |
FIX: Fixed printKeyName inclusions a bit.
- they are now inline functions.
|
|
MPQCDataFused.hpp
|
1.3 KB
|
94db13
|
9 years
|
FrederikHeber |
Again changes to obtain correct longrange forces, also forces are …
|
|
MPQCDataMap.hpp
|
4.4 KB
|
5c867e
|
12 years
|
FrederikHeber |
Added new SetValue Eigenvalues to just add up the set of eigenvalues.
…
|
|
VMGData.cpp
|
2.0 KB
|
9eb71b3
|
8 years
|
frederik.heber |
Commented out MemDebug include and Memory::ignore.
- MemDebug clashes …
|
|
VMGData.hpp
|
2.0 KB
|
7debff
|
9 years
|
FrederikHeber |
VMGData additionally stores absolute residual.
- we check for …
|
|
VMGData_printKeyNames.hpp
|
2.6 KB
|
ff347f
|
9 years
|
FrederikHeber |
Added gathering of full and longrange forces into extra file.
- added …
|
|
VMGDataFused.hpp
|
1.1 KB
|
ff347f
|
9 years
|
FrederikHeber |
Added gathering of full and longrange forces into extra file.
- added …
|
|
VMGDataMap.hpp
|
3.3 KB
|
ff347f
|
9 years
|
FrederikHeber |
Added gathering of full and longrange forces into extra file.
- added …
|
