|
../
|
|
unittests
|
|
748fc7
|
11 years
|
FrederikHeber |
libMolecuilder is now a shared library.
- linking error …
|
|
createMatrixNrLookup.cpp
|
2.5 KB
|
e0ae58d
|
12 years
|
FrederikHeber |
createMatrixNrLookup now requires a ValueMask.
- adapted all …
|
|
createMatrixNrLookup.hpp
|
751 bytes
|
e0ae58d
|
12 years
|
FrederikHeber |
createMatrixNrLookup now requires a ValueMask.
- adapted all …
|
|
extractJobIds.hpp
|
795 bytes
|
fbf143
|
13 years
|
FrederikHeber |
Placed Containers, Converter, and SetValues as subfolders into …
|
|
FragmentationChargeDensity.cpp
|
3.2 KB
|
d76d65
|
12 years
|
FrederikHeber |
FIX: MPQCDataFragmentMap_t can be summed up in …
|
|
FragmentationChargeDensity.hpp
|
1.9 KB
|
d76d65
|
12 years
|
FrederikHeber |
FIX: MPQCDataFragmentMap_t can be summed up in …
|
|
FragmentationLongRangeResults.cpp
|
12.8 KB
|
ff347f
|
10 years
|
FrederikHeber |
Added gathering of full and longrange forces into extra file.
- added …
|
|
FragmentationLongRangeResults.hpp
|
4.8 KB
|
ff347f
|
10 years
|
FrederikHeber |
Added gathering of full and longrange forces into extra file.
- added …
|
|
FragmentationResultContainer.cpp
|
4.4 KB
|
18ed8c
|
11 years
|
FrederikHeber |
All HAVE_VMG also check for HAVE_JOBMARKET.
- right now VMG is not …
|
|
FragmentationResultContainer.hpp
|
6.0 KB
|
18ed8c
|
11 years
|
FrederikHeber |
All HAVE_VMG also check for HAVE_JOBMARKET.
- right now VMG is not …
|
|
FragmentationShortRangeResults.cpp
|
5.4 KB
|
94db13
|
10 years
|
FrederikHeber |
Again changes to obtain correct longrange forces, also forces are …
|
|
FragmentationShortRangeResults.hpp
|
3.9 KB
|
d76d65
|
12 years
|
FrederikHeber |
FIX: MPQCDataFragmentMap_t can be summed up in …
|
|
Makefile.am
|
4.4 KB
|
3b35e7
|
11 years
|
FrederikHeber |
Fixes due to update to Ubuntu 14.04.
- subdir-objects is default …
|
|
MPQCData.cpp
|
3.1 KB
|
6a6276
|
11 years
|
FrederikHeber |
FIX: MPQCData::DoValenceOnly was wrongly initialized.
|
|
MPQCData.hpp
|
3.6 KB
|
20bb3b
|
10 years
|
FrederikHeber |
MPQCData now also uses FragmentForces (instead of typedef …
|
|
MPQCData_printKeyNames.hpp
|
2.6 KB
|
a3fc46
|
13 years
|
FrederikHeber |
FIX: Fixed printKeyName inclusions a bit.
- they are now inline functions.
|
|
MPQCDataFused.hpp
|
1.3 KB
|
94db13
|
10 years
|
FrederikHeber |
Again changes to obtain correct longrange forces, also forces are …
|
|
MPQCDataMap.hpp
|
4.4 KB
|
5c867e
|
13 years
|
FrederikHeber |
Added new SetValue Eigenvalues to just add up the set of eigenvalues.
…
|
|
VMGData.cpp
|
1.6 KB
|
94db13
|
10 years
|
FrederikHeber |
Again changes to obtain correct longrange forces, also forces are …
|
|
VMGData.hpp
|
1.7 KB
|
94db13
|
10 years
|
FrederikHeber |
Again changes to obtain correct longrange forces, also forces are …
|
|
VMGData_printKeyNames.hpp
|
2.6 KB
|
ff347f
|
10 years
|
FrederikHeber |
Added gathering of full and longrange forces into extra file.
- added …
|
|
VMGDataFused.hpp
|
1.1 KB
|
ff347f
|
10 years
|
FrederikHeber |
Added gathering of full and longrange forces into extra file.
- added …
|
|
VMGDataMap.hpp
|
3.3 KB
|
ff347f
|
10 years
|
FrederikHeber |
Added gathering of full and longrange forces into extra file.
- added …
|
