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@a1c448
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17 years |
FrederikHeber |
removed some old EXTRA_DIST remnants which actually belonged to util …
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@02bc3c
|
17 years |
FrederikHeber |
new aclocal macro with controles all the …
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@79290f
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17 years |
FrederikHeber |
config.h is included in each and every file. After trying to compile …
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@5a0f8e
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17 years |
FrederikHeber |
LIBS instead of MPILIBS is the place where something like "-lmpich" …
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@807e8a
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17 years |
FrederikHeber |
libblas needed for libgsl is now found via AC_SEARCH_LIB and list blas …
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@f7d12e
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17 years |
FrederikHeber |
some more on the helpfulness of command line variables such as CC or …
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@724819
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17 years |
FrederikHeber |
incount in MPI_Pack_size() is not unsigned int as stated in the …
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@bdba3c
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17 years |
FrederikHeber |
AM_CFLAGS thrown out as warnings are added to CFLAGS in …
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@ae0078
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17 years |
FrederikHeber |
CalculateMD(): extra CalculateForce() only done in DoPerturbation case
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@6df7db
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17 years |
FrederikHeber |
StructOpts and Perturbation can now be combined, parsed src densities …
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@08e223
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17 years |
FrederikHeber |
ChangeWannierCentres can now be called from outside ComputeMLWF()
…
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@d6f7f3
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17 years |
FrederikHeber |
CallOptions#ReadSrcFile is now enumerated ParseSrcDensities
This is …
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@cd028d
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17 years |
FrederikHeber |
There wer two tpow declarations, this one removed.
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@35051f
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17 years |
FrederikHeber |
corrected re-orthogonalization.
Re-Ortho would never stop, as the …
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@2f6525
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17 years |
FrederikHeber |
new MPI autoconf macro installed and changed lines in configure.ac
…
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@44fa6a
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17 years |
FrederikHeber |
removed specialised CFLAGS for general AM_C(PP)FLAGS that just enable …
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@6145aa7
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17 years |
FrederikHeber |
removed CFLAGS as they were heavily architecture dependent and should …
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@c510a7
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17 years |
FrederikHeber |
char lengths of 255 and MAXDUMMYSTRING replaced with define …
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@1ddebb
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17 years |
FrederikHeber |
forgot to commit the actual autotest files listed during last commit, …
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@b5279f0
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17 years |
FrederikHeber |
Complete test kit (make check) for the three parts: pcp, molecuilder, …
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@2f6ae6
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17 years |
FrederikHeber |
CalculateChemicalShieldingByReciprocalCurrentDensity(): …
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@201832
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17 years |
FrederikHeber |
normal blas (e.g. prefered gotoblas) instead of gslcblas is used in linking
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@41d75d
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17 years |
FrederikHeber |
OpenFile..(): Nor even error output is suppressed if verbose==0
E.g. …
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@bd7b85
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17 years |
FrederikHeber |
AC_MSG_WARN if both optimization and debug present removed
As …
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@da83f8
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17 years |
FrederikHeber |
added --enable-optimization, thrown -g -O specifics out of …
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@054af7
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17 years |
FrederikHeber |
Pseudopots were so far not included in repository
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@c9b32a
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17 years |
FrederikHeber |
CalculateMagneticSusceptibility(): small fix in header to align column …
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@76b3dc
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17 years |
FrederikHeber |
.csv files of linear response values are written on first level, …
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@58ab18
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17 years |
FrederikHeber |
ParseWannierFile(): BUGFIX - tagname could have been used …
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@c76393
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17 years |
FrederikHeber |
lots of changes only with regard to output of sigma, chi and moments
…
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@51af4a
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17 years |
FrederikHeber |
CalculateMagneticMoment(): N[] replaced by *N pointing to original …
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@4f9fe2
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17 years |
FrederikHeber |
changed all small, already inlined, functions to using HAVE_INLINE …
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@d3482a
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17 years |
FrederikHeber |
various suffix...[255] or filename[255] were changed from arrays to …
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@4f1369
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17 years |
FrederikHeber |
Wannier-file split up: ComputeMWLF() into smaller functions
This …
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@9bdd86
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17 years |
FrederikHeber |
sawtooth() now takes array as second argument instead of double, index …
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@cc9c36
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17 years |
FrederikHeber |
CalculateChemicalShielding() renamed to CalculateMagneticMoment() and …
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@87b8ed
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17 years |
FrederikHeber |
CalculateChemicalShieldingByReciprocalCurrentDensity(): "Some" …
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@34b70c
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17 years |
FrederikHeber |
CalculateChemicalShieldingByReciprocalCurrentDensity(): NICS map …
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@acd467
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17 years |
FrederikHeber |
CalculateChemicalShieldingByReciprocalCurrentDensity(): PAS values …
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@986488
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17 years |
FrederikHeber |
CalculateChemicalShieldingByReciprocalCurrentDensity(): Lev0->Ecut/4. …
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@b924cd
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17 years |
FrederikHeber |
CalculateChemicalShieldingByReciprocalCurrentDensity(): Linear …
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@60a9f9
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17 years |
FrederikHeber |
CalculateChemicalShieldingByReciprocalCurrentDensity(): N is now …
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@473c2b
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17 years |
FrederikHeber |
CalculateMagneticSusceptibility(): Now stores PAS values in file (and …
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@519b83
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17 years |
FrederikHeber |
ShiftGaugeOrigin(): now takes whole vector as second argument (as …
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@f91abc
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17 years |
FrederikHeber |
CalculatePerturbationOperator_RxP(): arrays for N, NUp and Wcentre …
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@1d77026
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17 years |
FrederikHeber |
MinImageConv(): now transform whole vector and does not return single …
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@8786c3
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17 years |
FrederikHeber |
CalculateChemicalShieldingByReciprocalCurrentDensity(): …
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@d2f1b1
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17 years |
FrederikHeber |
fixed some Free(.."bla") to show correct function name
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@0da6d5
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17 years |
FrederikHeber |
FillCurrentDensity(): N is now ptr not array, commented-out Factor …
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@b0225a
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17 years |
FrederikHeber |
added LinearInterpolationBetweenGrid(), LinearPullDownFromUpperLevel() …
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@2399875
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17 years |
FrederikHeber |
CalculatePerturbationOperator_RxP(): commented-out lines for gathering …
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@7e294d
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17 years |
FrederikHeber |
InitPerturbedEnergyCalculation() and …
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@9a9fee9
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17 years |
FrederikHeber |
MinimisePerturbed(): LevSNo replaced by LevelS->LevelNo
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@b0aa9c
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17 years |
FrederikHeber |
MinimisePerturbed(): verbosity changed, some comments
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@6edeca
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17 years |
FrederikHeber |
Moved "testing" DoBrent minimisation of perturbed psis to end of file
…
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@0f2c43
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17 years |
FrederikHeber |
CalculateIonLocalForce(): local Pseudopotential and Columbpotential …
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@f72dc1
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17 years |
FrederikHeber |
CalculateIonLocalForce(): added XC force
Force from XC potential was …
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@ce81a3a
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17 years |
FrederikHeber |
CalculateSomeEnergyAndHGNoRT(): added some more comments what in each …
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@53b5b6
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17 years |
FrederikHeber |
CalculateForce(): ParseIonForce() commented back in, fprintf commented in
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@88e890
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17 years |
FrederikHeber |
RealBasisCenter[] is present and initialised.
RealBasisCenter[] is …
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@90c027
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17 years |
FrederikHeber |
forgot to Free(OutVisStep) array
OutVisStep is now an integer array …
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@f5586e
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17 years |
FrederikHeber |
RealBasisQ[] removed
RealBasisQ[] is again replaced by …
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@cc46b0
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17 years |
FrederikHeber |
CreateDensityOutputGeneral(), CombineOutVisDensity(), OutVisIons(), …
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@57a69b2
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17 years |
FrederikHeber |
CombineOutVisDensity(), CreateDensityOutputGeneral(), OutVisIons(): …
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@f50ab8
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17 years |
FrederikHeber |
CombineOutVisDensity(): suffix instead of direct define
Again, using …
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@0b638d
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17 years |
FrederikHeber |
OutVisIons(): some suffixes were still missing
Went from using …
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@da4244
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17 years |
FrederikHeber |
ReadSrcIons(): Process 0 reads and Bcasts to all others
MPI_Bcast is …
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@18d065
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17 years |
FrederikHeber |
ReadSrcIons(): suffix is used
Using suffix char array (malloc'd and …
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@4d4fc1
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17 years |
FrederikHeber |
CloseOutputFiles(): ReciSpread and TemperatureFile were not closed
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@9bebe0
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17 years |
FrederikHeber |
CreateDensityOutputGeneral(): char array suffix is used
Instead of a …
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@1ce31f
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17 years |
FrederikHeber |
OutputSrcPsiDensity(): now returns int instead of void
0 means …
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@48cbc9
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17 years |
FrederikHeber |
OutputVisIons(): Free() instead of free(), OutputVisAllOrbital(): …
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@e24bbb
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17 years |
FrederikHeber |
PlotRealDensity(): nodes now calculated via ReciBasis-matrix …
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@d8bb59
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17 years |
FrederikHeber |
InitOutputFiles(): ReciSpread and TemperatureFiles added
ReciSpread …
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@1da479
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17 years |
FrederikHeber |
overall verbosity changes
Mostly just changes such as "if …
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@333e84
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17 years |
FrederikHeber |
CalculateForce(): FIX - P0-perturbation took longer and results were …
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@515271
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17 years |
FrederikHeber |
OpenFile...(): check == 0 is now == NULL and else condition added in …
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@9422fd
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17 years |
FrederikHeber |
HashGArray(): Little comment change
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@41521a
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17 years |
FrederikHeber |
UpdateActualPsiNo(): FIX (found with "git bisect"). About 20 commits …
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@c13d72
|
17 years |
FrederikHeber |
GetOptions(): ForcesFile initialisation from command line
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@4bbde5
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17 years |
FrederikHeber |
removed commented-out (and ill-placed) BOHRRADIUS definition
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@08a794b
|
17 years |
FrederikHeber |
Every possible function HAVE_INLINE'd if sensible
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@05fec0
|
17 years |
FrederikHeber |
UpdateIonsU(): included contraint motion
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@6590194
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17 years |
FrederikHeber |
UpdateIonsR(): included constraint motion, and don't reset Forces …
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@4782e78
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17 years |
FrederikHeber |
CorrectVelocity(): FixedIon may still move, there's just no force …
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@9a2c8c
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17 years |
FrederikHeber |
CorrectForces(): greater fixes
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@8dd187
|
17 years |
FrederikHeber |
OutputIonForce(): FMagnetic added
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@69eca8
|
17 years |
FrederikHeber |
CalculateIonForce(): some change
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@c5bdb23
|
17 years |
FrederikHeber |
CalculateEwald(): corrected force
RemoveConstraintItem() added
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@3716b2
|
17 years |
FrederikHeber |
commented-out lines
|
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@3c11d9
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17 years |
FrederikHeber |
verbosity changes
|
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@ef282f
|
17 years |
FrederikHeber |
verbosity changed()
|
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@2cab03a
|
17 years |
FrederikHeber |
includes in order
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@36e658
|
17 years |
FrederikHeber |
CalculateConDir(): wrote Gamma calculation more compact
|
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@d48972
|
17 years |
FrederikHeber |
CalcAlphaForUpdateWaveAfterIonMove(): as even FixedIon moves (only not …
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@4bb8930
|
17 years |
FrederikHeber |
UpdateWaveAfterIonMove(): made possible with every R->CurrentMin, and …
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@b76b97
|
17 years |
FrederikHeber |
added overall commented-out lines
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@7853f74
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17 years |
FrederikHeber |
declarations of CalcSE_GC() and DensityGradient() added
|
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@f7754e
|
17 years |
FrederikHeber |
CalculateXCPotentialNoRT(): lots of commented-out lines added
|
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@b70503
|
17 years |
FrederikHeber |
sinh_inverse(), CalcSE_GC() and DensityGradient() added for Gradient …
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