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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
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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
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17 years |
FrederikHeber |
Every possible function HAVE_INLINE'd if sensible
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@05fec0
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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
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17 years |
FrederikHeber |
OutputIonForce(): FMagnetic added
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@69eca8
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17 years |
FrederikHeber |
CalculateIonForce(): some change
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@c5bdb23
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17 years |
FrederikHeber |
CalculateEwald(): corrected force
RemoveConstraintItem() added
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@3716b2
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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
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17 years |
FrederikHeber |
verbosity changed()
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@2cab03a
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17 years |
FrederikHeber |
includes in order
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@36e658
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17 years |
FrederikHeber |
CalculateConDir(): wrote Gamma calculation more compact
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@d48972
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17 years |
FrederikHeber |
CalcAlphaForUpdateWaveAfterIonMove(): as even FixedIon moves (only not …
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@4bb8930
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17 years |
FrederikHeber |
UpdateWaveAfterIonMove(): made possible with every R->CurrentMin, and …
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@b76b97
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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
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17 years |
FrederikHeber |
CalculateXCPotentialNoRT(): lots of commented-out lines added
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@b70503
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17 years |
FrederikHeber |
sinh_inverse(), CalcSE_GC() and DensityGradient() added for Gradient …
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@6c8ee7
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17 years |
FrederikHeber |
CalculateXCEnergyNoRT(): some comment-out lines added (todo with …
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@f2ce71c
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17 years |
FrederikHeber |
CalcD2f(): 1. instead of 1
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@e6a122
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17 years |
FrederikHeber |
Error(): Idea and code taken from TREMOLO, now prints line number and …
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@36f85c
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17 years |
FrederikHeber |
added some comment-out fprintf lines to CalculateGapEnergy()
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@774ae8
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17 years |
FrederikHeber |
WriteParameters() added
OutputIonCoordinates() uses WriteParameters() …
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@b74e5e
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17 years |
FrederikHeber |
InitThermostats() added and included in IonsInitRead()
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@961b75
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17 years |
FrederikHeber |
ParseForParameter() has new parameter repetition, which reads the …
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@e00f47
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17 years |
FrederikHeber |
GramSchNormalize() added
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@64fa9e
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17 years |
FrederikHeber |
Free(): now takes a debug string to know where free error occured
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@32de28
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17 years |
FrederikHeber |
Free(): now takes a debug string to know where free error occured …
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@9275a3
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17 years |
FrederikHeber |
Free(): now takes a debug string to know where free error occured …
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@907086e
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17 years |
FrederikHeber |
-ParallelSimulationData: comments upgraded
-FileData: comments updated …
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@460e95
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17 years |
FrederikHeber |
BOHRRADIUS changed to ANGSTROEMINBOHRRADIUS
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@13d7f6
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17 years |
FrederikHeber |
ResetForces() added
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@9b2f5d
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17 years |
FrederikHeber |
-ResetForces() declaration added
-Ions:Thermostat and others added
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@27a5bf
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17 years |
FrederikHeber |
-StructOpt_...(): Huge changes (from newest svn version) …
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@2026d4
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17 years |
FrederikHeber |
StructOpt_func() and CheckForChangedPositions() added
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@963310a
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17 years |
FrederikHeber |
CalculateForce(): commented-stuff thrown out after …
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@5712cb
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17 years |
FrederikHeber |
CalculateForce(): added parsing of ForcesFile, dropped debug()s and …
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@5a538b
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17 years |
FrederikHeber |
MinimiseOccupied(): OutputVisual if SuperStop
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@487182
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17 years |
FrederikHeber |
MinimiseOccupied(): memcpy'ing old psis is only necessary for DoBrent case
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@02ba60
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17 years |
FrederikHeber |
CalculateMinimumStop(): we Stop if above ActualMaxMinStep
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@8ea7f8
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17 years |
FrederikHeber |
UpdateToNewWaves(): No extra calcs for UnOccupied or DoPerturbation
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@3ff846
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17 years |
FrederikHeber |
UpdateActualPsiNo(): git-amend because of false commit
…
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@7b1792
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17 years |
FrederikHeber |
pointer TemperatureFile added to FileData structure for thermostats
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@094b41
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17 years |
FrederikHeber |
enum thermostats with all the thermostat names
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@995ff3
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17 years |
FrederikHeber |
declaration of Thermostats() and various variables needed in Run structure
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@f915e1
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17 years |
FrederikHeber |
function Thermostats() added
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@719746
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17 years |
FrederikHeber |
Added various constants for switching between units
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@4931e0
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17 years |
FrederikHeber |
verbosity levels added to various fprintf
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@0e5e82
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17 years |
FrederikHeber |
ignore files for all the files that never'll be part of the rep
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@65faa1
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17 years |
FrederikHeber |
UseForcesFile states whether electronic forces are calculated or …
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@64ca279
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17 years |
FrederikHeber |
CallOptions now has *ForcesFile to store name of a forces file to use …
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@a0bcf1
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17 years |
FrederikHeber |
-initial commit
-Minimum set of files needed from ESPACK SVN …
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