|
|
|
@3b470f
|
16 years |
FrederikHeber |
Merge branch 'Thermostat'
Conflicts:
.gitignore
Makefile.am …
|
|
|
|
@09f4dc
|
16 years |
FrederikHeber |
Merge branch 'HessianMatrix'
|
|
|
|
@2218dca
|
16 years |
FrederikHeber |
Merge branch 'GraphRefactoring'
|
|
|
|
@f23d7d
|
17 years |
FrederikHeber |
Basis for MPQC can now be specified via command line switch
* -B is …
|
|
|
|
@97c751
|
17 years |
FrederikHeber |
Chi integration had some copy&paste error
|
|
|
|
@dafe43
|
17 years |
FrederikHeber |
Merge ../espack3
|
|
|
|
@848729
|
17 years |
FrederikHeber |
Just a temporary commit
|
|
|
|
@fe3c9a
|
17 years |
FrederikHeber |
Merge branch 'ConcaveHull' of …
|
|
|
|
@07c050
|
17 years |
FrederikHeber |
Cleaned up all debugging output
|
|
|
|
@56a489
|
17 years |
neuen |
BallAngel enhanced, added new alternative direction for issues with …
|
|
|
|
@edf4a0
|
17 years |
neuen |
Switched choice process to Ball angle completely.
Problem remains. …
|
|
|
|
@2b7a1a
|
17 years |
neuen |
First change to Ball angle as criteria, however, change sucks.
|
|
|
|
@87c8e7
|
17 years |
neuen |
Solved possible problem with Second quadrant overhaul
|
|
|
|
@313dff
|
17 years |
neuen |
Tesselation starts to look good, minor discrepancies are still there …
|
|
|
|
@5a447f
|
17 years |
neuen |
Atom indices are now correctly processed.
|
|
|
|
@735468
|
17 years |
neuen |
Another update w.r.t. the Tesselation.
Some signs switched, but atom …
|
|
|
|
@db177a
|
17 years |
neuen |
several changes, now output is created, quality unknown
|
|
|
|
@3e20fe
|
17 years |
neuen |
Parses a pdb and xyz file and decideds which atoms are in both and …
|
|
|
|
@e0c5b1
|
17 years |
neuen |
Multiple changes to boundary, currently not fully operational. …
|
|
|
|
@f5b58e
|
17 years |
neuen |
The border.cpp contains the same functions as the changes in boundary, …
|
|
|
|
@6b3826
|
17 years |
neuen |
In vector a function for calculation of the vector-(cross-)product has …
|
|
|
|
@a709c4
|
17 years |
neuen |
Construction of border triangles of non convex point set
|
|
|
|
@6ce722
|
17 years |
FrederikHeber |
Analyzer now produces data file with Frobenius norm of hessian matrix.
|
|
|
|
@ab64f4
|
17 years |
FrederikHeber |
Added some commentary to HessianMatrix::SumSubHessians to ease debugging
|
|
|
|
@95628a
|
17 years |
FrederikHeber |
Implemented Frobenius norm calculation for class HessianMatrix
…
|
|
|
|
@f98e5a
|
17 years |
FrederikHeber |
HessianMatrix implemented fully, but not yet working, probably due to …
|
|
|
|
@002351
|
17 years |
FrederikHeber |
Implemented analysis of magnetic susceptibilites.
This is very …
|
|
|
|
@650212
|
17 years |
FrederikHeber |
Begin of implementing classes Graph, SubGraph, Node and Edge.
So far …
|
|
|
|
@b4c71a
|
17 years |
FrederikHeber |
ColumnCounter -> *ColumnCounter
columns of the MatrixContainer class …
|
|
|
|
@d87482
|
17 years |
FrederikHeber |
Introduced new class HessianMatrix derived from MatrixContainer, which …
|
|
|
|
@59f86c
|
17 years |
FrederikHeber |
VolumeOfConvexEnvelope() has new parameter with tecplot ofstream and …
|
|
|
|
@f5d7e1
|
17 years |
FrederikHeber |
molecule::PickLocalBackEdges(): BUGFIX: if Walker as not in subgraph, …
|
|
|
|
@fa2d7d
|
17 years |
FrederikHeber |
Analyzer now writes usable plot and data files for shielding …
|
|
|
|
@f89a9e
|
17 years |
FrederikHeber |
config::Save() and config::SaveMPQC() now take string for filename, …
|
|
|
|
@136e89
|
17 years |
FrederikHeber |
ParseCommandLineOptions(): All cases now make thorough checks …
|
|
|
|
@88e31c
|
17 years |
FrederikHeber |
periodentafel::LoadPeriodentafel(): if other dbs fail, we just give a …
|
|
|
|
@45105b
|
17 years |
FrederikHeber |
New function IsValidNumber(): checks whether a command line argument …
|
|
|
|
@93d0ee
|
17 years |
FrederikHeber |
Analyzer now prints usable ShieldingsPAS data and plot files (so that …
|
|
|
|
@b248ca
|
17 years |
FrederikHeber |
new function AppendOutputFile() for appending to output files whereas …
|
|
|
|
@a7e452
|
17 years |
FrederikHeber |
molecule::VerletForceIntegration() different code, same algorithm …
|
|
|
|
@7a3724
|
17 years |
FrederikHeber |
new version of Tesselation::GuessStartingTriangle() seems to fix …
|
|
|
|
@51d33c
|
17 years |
FrederikHeber |
BUGFIX: Tesselation::AddPoint() always increased …
|
|
|
|
@45d5cc
|
17 years |
FrederikHeber |
changed basis set for mpqc from STO-3G to 3-21G (more stable with …
|
|
|
|
@139f8c
|
17 years |
FrederikHeber |
corrected number of valence orbitals for Calcium (2 -> 4) and inserted …
|
|
|
|
@1e5e16
|
17 years |
FrederikHeber |
molecule::AddHydrogenReplacementAtom() returns false on missing …
|
|
|
|
@372c4cd
|
17 years |
FrederikHeber |
BUGFIX: AssignKeySetsToFragment() had FragmentCounter-- at wrong place …
|
|
|
|
@31ed7d
|
17 years |
FrederikHeber |
BUGFIX: molecule::CreateAdjacencyList() used CandidateBondNo in output …
|
|
|
|
@14178b
|
17 years |
FrederikHeber |
BUGFIX: AssignKeySetsToFragment() had FragmentCounter-- at wrong place …
|
|
|
|
@d01f4d
|
17 years |
FrederikHeber |
BUGFIX: molecule::CreateAdjacencyList() used CandidateBondNo in output …
|
|
|
|
@5a78f5
|
17 years |
FrederikHeber |
BUGFIXES: CyclicStructureAnalysis() now compatible to disconnected …
|
|
|
|
@b86de7
|
17 years |
FrederikHeber |
BUGFIXES: CyclicStructureAnalysis() now compatible to disconnected …
|
|
|
|
@a7b3b8
|
17 years |
FrederikHeber |
Output of atom and bond to stream now is set to const bond/atom
|
|
|
|
@68cfd1
|
17 years |
FrederikHeber |
corrected molecule::VerletForceIntegration() and analyzer creates data …
|
|
|
|
@556157
|
17 years |
FrederikHeber |
thermostats enumerator, necessary variables included in class config, …
|
|
|
|
@c49678
|
17 years |
FrederikHeber |
Lots of conversion factors for various units
Were taken from PCP defs.h
|
|
|
|
@bb28e0
|
17 years |
FrederikHeber |
Some files were missing in the repository
pseudopotentials and the …
|
|
|
|
@4a434c
|
17 years |
FrederikHeber |
molecule::MinimiseConstrainedPotential(): Extension of search and …
|
|
|
|
@9070650
|
17 years |
FrederikHeber |
molecule::MinimiseConstrainedPotential() : Minimisation is fixed
Now, …
|
|
|
|
@63b5c31
|
17 years |
FrederikHeber |
Implemented molecule::LinearInterpolationBetweenConfiguration().
…
|
|
|
|
@909610
|
17 years |
FrederikHeber |
Basic implementation of Constrained MD is done, missing testing.
|
|
|
|
@c99adf
|
17 years |
FrederikHeber |
Constrained Molecular Dynamics: two new functions …
|
|
|
|
@4917ddd
|
17 years |
FrederikHeber |
config::DoWannier implemented that is parsed from config file, default is 0
|
|
|
|
@55ebd0
|
17 years |
FrederikHeber |
ParseCommandLineOptions(): Command line option "-E" for changing an …
|
|
|
|
@8e52aa
|
17 years |
FrederikHeber |
BUGFIX: Normalize() would try to normalize a zero vector which ended …
|
|
|
|
@79cd79
|
17 years |
FrederikHeber |
new function: molecule::OutputTemperatureFromTrajectories() stores …
|
|
|
|
@b21e1f
|
17 years |
FrederikHeber |
BUGFIX: molecule::...Scale(),Translate(),Mirror() and Align() did only …
|
|
|
|
@d473c3
|
17 years |
FrederikHeber |
BUGFIX: config::SaveMPQC() used molecule::DetermineCenter() which …
|
|
|
|
@f9cd68
|
17 years |
FrederikHeber |
BUGFIX: Moved case 'a' in ParseCommandLineOptions() to the …
|
|
|
|
@5887ed
|
17 years |
FrederikHeber |
SaveConfig() now also stores an MPQC input file.
…
|
|
|
|
@dfc1c7
|
17 years |
FrederikHeber |
moved all definitions from boundary.hpp to molecules.hpp, and renamed …
|
|
|
|
@0f508c
|
17 years |
FrederikHeber |
BUGFIX: config::load() parses endlessly if there are no atoms in the …
|
|
|
|
@55e916
|
17 years |
FrederikHeber |
FIX: ExitFlag not defaults to 0, and set specifically to 1 in the …
|
|
|
|
@181f9e
|
17 years |
FrederikHeber |
fix: in config::edit() the loop asking for cell values had the wrong …
|
|
|
|
@830971
|
17 years |
FrederikHeber |
molecule::ScanForPeriodicCorrection() two printfs were commented out
|
|
|
|
@ff74f7
|
17 years |
FrederikHeber |
config::SaveMPQC() included in headers and used in …
|
|
|
|
@2c536c
|
17 years |
FrederikHeber |
new function SaveMPQC(), bugfixes in ParseForParameter()
…
|
|
|
|
@04c868
|
17 years |
FrederikHeber |
tiny comments and docu update for FragmentMolecule()
MDTrajectoriesAndVerlet
|
|
|
|
@644ba1
|
17 years |
FrederikHeber |
Adaptivity fixes, MD by VerletForceIntegration introduced, MD …
|
|
|
|
@e6971b
|
17 years |
FrederikHeber |
analyzer has been adapted to the aforementioned change in the calling …
|
|
|
|
@7b67a3
|
17 years |
FrederikHeber |
Splitting MatrrixContainer::ParseMatrix in ParseMatrix
ParseMatrix …
|
|
|
|
@d24e8f0
|
17 years |
FrederikHeber |
Time analysis is back in
|
|
|
|
@3d4088
|
17 years |
FrederikHeber |
Included missing silicon and took more or lesss sensible values for …
|
|
|
|
@67f102
|
17 years |
FrederikHeber |
config::Save() and config::Load() parse MD steps into and out of …
|
|
|
|
@8f8621
|
17 years |
FrederikHeber |
Rename of class vector to Vector to avoid conflict with vector from STL.
|
|
|
|
@0a08df
|
17 years |
FrederikHeber |
Scaffold of new function: VerletForceIntegration() - does MD step by …
|
|
|
|
@e8dd4d
|
17 years |
FrederikHeber |
pcp.speed is parsed and analyzed again (Time matrices).
This was …
|
|
|
|
@e6372f
|
17 years |
FrederikHeber |
The entries in the Header of ForceMatrix are now separated by tabs, …
|
|
|
|
@7670cab
|
17 years |
FrederikHeber |
new test function CheckForConnectedSubgraph() and bigger rewrite of …
|
|
|
|
@ec947b
|
17 years |
FrederikHeber |
CyclicStructureAnalysis(): BUGFIX - BFSStack may be empty if we can't …
|
|
|
|
@d49416
|
17 years |
FrederikHeber |
2 BUGFIXES: CreateAdjacencyList() and CyclicStructureAnalysis()
…
|
|
|
|
@126934
|
17 years |
FrederikHeber |
CyclicStructureAnalysis: BUGFIX - MinimumRingSize of non-loop atoms …
|
|
|
|
@3f805d
|
17 years |
FrederikHeber |
CyclicStructureAnalysis: BUGFIX - MinimumRingSize was not set …
|
|
|
|
@39651f
|
17 years |
FrederikHeber |
Removed Output of parsed elements db (does work well, so not necessary …
|
|
|
|
@747b10
|
17 years |
FrederikHeber |
CheckOrderAtSite: BUGFIX - Added MinimumRingSize to parameter list, as …
|
|
|
|
@db3ea3
|
17 years |
FrederikHeber |
BIG change: Hcorrection included and bugfix of analyzer (wrt forces)
…
JoinAnalysis_works_for_forces
|
|
|
|
@b3eb8e
|
17 years |
FrederikHeber |
adding atom: element is now first, not last parameter and output …
|
|
|
|
@0f7a85
|
17 years |
FrederikHeber |
BUGFIX: elements.db is now using path instead of file
elements …
|
|
|
|
@ed5f58
|
17 years |
FrederikHeber |
class vector was wrongly still in molecules.hpp instead of vector.hpp
|
|
|
|
@23b4aa
|
17 years |
FrederikHeber |
StoreKeySetFile(): removed unncessary iterator "ende" storing
|
|
|
|
@6beb99
|
17 years |
FrederikHeber |
changed verbosity a bit
|
|
|
|
