source: pcp

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Diff Rev Age Author Log Message
(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) @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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