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Graph Diff Rev Age Author Log Message
(edit) @87b8ed   17 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): "Some" …
(edit) @34b70c   17 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): NICS map …
(edit) @acd467   17 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): PAS values …
(edit) @986488   17 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): Lev0->Ecut/4. …
(edit) @b924cd   17 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): Linear …
(edit) @60a9f9   17 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): N is now …
(edit) @473c2b   17 years FrederikHeber CalculateMagneticSusceptibility(): Now stores PAS values in file (and …
(edit) @519b83   17 years FrederikHeber ShiftGaugeOrigin(): now takes whole vector as second argument (as …
(edit) @f91abc   17 years FrederikHeber CalculatePerturbationOperator_RxP(): arrays for N, NUp and Wcentre …
(edit) @1d77026   17 years FrederikHeber MinImageConv(): now transform whole vector and does not return single …
(edit) @8786c3   17 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): …
(edit) @d2f1b1   17 years FrederikHeber fixed some Free(.."bla") to show correct function name
(edit) @0da6d5   17 years FrederikHeber FillCurrentDensity(): N is now ptr not array, commented-out Factor …
(edit) @b0225a   17 years FrederikHeber added LinearInterpolationBetweenGrid(), LinearPullDownFromUpperLevel() …
(edit) @2399875   17 years FrederikHeber CalculatePerturbationOperator_RxP(): commented-out lines for gathering …
(edit) @7e294d   17 years FrederikHeber InitPerturbedEnergyCalculation() and …
(edit) @9a9fee9   17 years FrederikHeber MinimisePerturbed(): LevSNo replaced by LevelS->LevelNo
(edit) @b0aa9c   17 years FrederikHeber MinimisePerturbed(): verbosity changed, some comments
(edit) @6edeca   17 years FrederikHeber Moved "testing" DoBrent minimisation of perturbed psis to end of file …
(edit) @0f2c43   17 years FrederikHeber CalculateIonLocalForce(): local Pseudopotential and Columbpotential …
(edit) @f72dc1   17 years FrederikHeber CalculateIonLocalForce(): added XC force Force from XC potential was …
(edit) @ce81a3a   17 years FrederikHeber CalculateSomeEnergyAndHGNoRT(): added some more comments what in each …
(edit) @53b5b6   17 years FrederikHeber CalculateForce(): ParseIonForce() commented back in, fprintf commented in
(edit) @88e890   17 years FrederikHeber RealBasisCenter[] is present and initialised. RealBasisCenter[] is …
(edit) @90c027   17 years FrederikHeber forgot to Free(OutVisStep) array OutVisStep is now an integer array …
(edit) @f5586e   17 years FrederikHeber RealBasisQ[] removed RealBasisQ[] is again replaced by …
(edit) @cc46b0   17 years FrederikHeber CreateDensityOutputGeneral(), CombineOutVisDensity(), OutVisIons(), …
(edit) @57a69b2   17 years FrederikHeber CombineOutVisDensity(), CreateDensityOutputGeneral(), OutVisIons(): …
(edit) @f50ab8   17 years FrederikHeber CombineOutVisDensity(): suffix instead of direct define Again, using …
(edit) @0b638d   17 years FrederikHeber OutVisIons(): some suffixes were still missing Went from using …
(edit) @da4244   17 years FrederikHeber ReadSrcIons(): Process 0 reads and Bcasts to all others MPI_Bcast is …
(edit) @18d065   17 years FrederikHeber ReadSrcIons(): suffix is used Using suffix char array (malloc'd and …
(edit) @4d4fc1   17 years FrederikHeber CloseOutputFiles(): ReciSpread and TemperatureFile were not closed
(edit) @9bebe0   17 years FrederikHeber CreateDensityOutputGeneral(): char array suffix is used Instead of a …
(edit) @1ce31f   17 years FrederikHeber OutputSrcPsiDensity(): now returns int instead of void 0 means …
(edit) @48cbc9   17 years FrederikHeber OutputVisIons(): Free() instead of free(), OutputVisAllOrbital(): …
(edit) @e24bbb   17 years FrederikHeber PlotRealDensity(): nodes now calculated via ReciBasis-matrix …
(edit) @d8bb59   17 years FrederikHeber InitOutputFiles(): ReciSpread and TemperatureFiles added ReciSpread …
(edit) @1da479   17 years FrederikHeber overall verbosity changes Mostly just changes such as "if …
(edit) @333e84   17 years FrederikHeber CalculateForce(): FIX - P0-perturbation took longer and results were …
(edit) @515271   17 years FrederikHeber OpenFile...(): check == 0 is now == NULL and else condition added in …
(edit) @9422fd   17 years FrederikHeber HashGArray(): Little comment change
(edit) @41521a   17 years FrederikHeber UpdateActualPsiNo(): FIX (found with "git bisect"). About 20 commits …
(edit) @c13d72   17 years FrederikHeber GetOptions(): ForcesFile initialisation from command line
(edit) @4bbde5   17 years FrederikHeber removed commented-out (and ill-placed) BOHRRADIUS definition
(edit) @08a794b   17 years FrederikHeber Every possible function HAVE_INLINE'd if sensible
(edit) @05fec0   17 years FrederikHeber UpdateIonsU(): included contraint motion
(edit) @6590194   17 years FrederikHeber UpdateIonsR(): included constraint motion, and don't reset Forces …
(edit) @4782e78   17 years FrederikHeber CorrectVelocity(): FixedIon may still move, there's just no force …
(edit) @9a2c8c   17 years FrederikHeber CorrectForces(): greater fixes
(edit) @8dd187   17 years FrederikHeber OutputIonForce(): FMagnetic added
(edit) @69eca8   17 years FrederikHeber CalculateIonForce(): some change
(edit) @c5bdb23   17 years FrederikHeber CalculateEwald(): corrected force RemoveConstraintItem() added
(edit) @3716b2   17 years FrederikHeber commented-out lines
(edit) @3c11d9   17 years FrederikHeber verbosity changes
(edit) @ef282f   17 years FrederikHeber verbosity changed()
(edit) @2cab03a   17 years FrederikHeber includes in order
(edit) @36e658   17 years FrederikHeber CalculateConDir(): wrote Gamma calculation more compact
(edit) @d48972   17 years FrederikHeber CalcAlphaForUpdateWaveAfterIonMove(): as even FixedIon moves (only not …
(edit) @4bb8930   17 years FrederikHeber UpdateWaveAfterIonMove(): made possible with every R->CurrentMin, and …
(edit) @b76b97   17 years FrederikHeber added overall commented-out lines
(edit) @7853f74   17 years FrederikHeber declarations of CalcSE_GC() and DensityGradient() added
(edit) @f7754e   17 years FrederikHeber CalculateXCPotentialNoRT(): lots of commented-out lines added
(edit) @b70503   17 years FrederikHeber sinh_inverse(), CalcSE_GC() and DensityGradient() added for Gradient …
(edit) @6c8ee7   17 years FrederikHeber CalculateXCEnergyNoRT(): some comment-out lines added (todo with …
(edit) @f2ce71c   17 years FrederikHeber CalcD2f(): 1. instead of 1
(edit) @e6a122   17 years FrederikHeber Error(): Idea and code taken from TREMOLO, now prints line number and …
(edit) @36f85c   17 years FrederikHeber added some comment-out fprintf lines to CalculateGapEnergy()
(edit) @774ae8   17 years FrederikHeber WriteParameters() added OutputIonCoordinates() uses WriteParameters() …
(edit) @b74e5e   17 years FrederikHeber InitThermostats() added and included in IonsInitRead()
(edit) @961b75   17 years FrederikHeber ParseForParameter() has new parameter repetition, which reads the …
(edit) @e00f47   17 years FrederikHeber GramSchNormalize() added
(edit) @64fa9e   17 years FrederikHeber Free(): now takes a debug string to know where free error occured
(edit) @32de28   17 years FrederikHeber Free(): now takes a debug string to know where free error occured …
(edit) @9275a3   17 years FrederikHeber Free(): now takes a debug string to know where free error occured …
(edit) @907086e   17 years FrederikHeber -ParallelSimulationData: comments upgraded -FileData: comments updated …
(edit) @460e95   17 years FrederikHeber BOHRRADIUS changed to ANGSTROEMINBOHRRADIUS
(edit) @13d7f6   17 years FrederikHeber ResetForces() added
(edit) @9b2f5d   17 years FrederikHeber -ResetForces() declaration added -Ions:Thermostat and others added
(edit) @27a5bf   17 years FrederikHeber -StructOpt_...(): Huge changes (from newest svn version) …
(edit) @2026d4   17 years FrederikHeber StructOpt_func() and CheckForChangedPositions() added
(edit) @963310a   17 years FrederikHeber CalculateForce(): commented-stuff thrown out after …
(edit) @5712cb   17 years FrederikHeber CalculateForce(): added parsing of ForcesFile, dropped debug()s and …
(edit) @5a538b   17 years FrederikHeber MinimiseOccupied(): OutputVisual if SuperStop
(edit) @487182   17 years FrederikHeber MinimiseOccupied(): memcpy'ing old psis is only necessary for DoBrent case
(edit) @02ba60   17 years FrederikHeber CalculateMinimumStop(): we Stop if above ActualMaxMinStep
(edit) @8ea7f8   17 years FrederikHeber UpdateToNewWaves(): No extra calcs for UnOccupied or DoPerturbation
(edit) @3ff846   17 years FrederikHeber UpdateActualPsiNo(): git-amend because of false commit …
(edit) @7b1792   17 years FrederikHeber pointer TemperatureFile added to FileData structure for thermostats
(edit) @094b41   17 years FrederikHeber enum thermostats with all the thermostat names
(edit) @995ff3   17 years FrederikHeber declaration of Thermostats() and various variables needed in Run structure
(edit) @f915e1   17 years FrederikHeber function Thermostats() added
(edit) @719746   17 years FrederikHeber Added various constants for switching between units
(edit) @4931e0   17 years FrederikHeber verbosity levels added to various fprintf
(edit) @0e5e82   17 years FrederikHeber ignore files for all the files that never'll be part of the rep
(edit) @65faa1   17 years FrederikHeber UseForcesFile states whether electronic forces are calculated or …
(edit) @64ca279   17 years FrederikHeber CallOptions now has *ForcesFile to store name of a forces file to use …
(add) @a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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