source: pcp

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Diff Rev Age Author Log Message
(edit) @3c11d9   18 years FrederikHeber verbosity changes
(edit) @ef282f   18 years FrederikHeber verbosity changed()
(edit) @2cab03a   18 years FrederikHeber includes in order
(edit) @36e658   18 years FrederikHeber CalculateConDir(): wrote Gamma calculation more compact
(edit) @d48972   18 years FrederikHeber CalcAlphaForUpdateWaveAfterIonMove(): as even FixedIon moves (only not …
(edit) @4bb8930   18 years FrederikHeber UpdateWaveAfterIonMove(): made possible with every R->CurrentMin, and …
(edit) @b76b97   18 years FrederikHeber added overall commented-out lines
(edit) @7853f74   18 years FrederikHeber declarations of CalcSE_GC() and DensityGradient() added
(edit) @f7754e   18 years FrederikHeber CalculateXCPotentialNoRT(): lots of commented-out lines added
(edit) @b70503   18 years FrederikHeber sinh_inverse(), CalcSE_GC() and DensityGradient() added for Gradient …
(edit) @6c8ee7   18 years FrederikHeber CalculateXCEnergyNoRT(): some comment-out lines added (todo with …
(edit) @f2ce71c   18 years FrederikHeber CalcD2f(): 1. instead of 1
(edit) @e6a122   18 years FrederikHeber Error(): Idea and code taken from TREMOLO, now prints line number and …
(edit) @36f85c   18 years FrederikHeber added some comment-out fprintf lines to CalculateGapEnergy()
(edit) @774ae8   18 years FrederikHeber WriteParameters() added OutputIonCoordinates() uses WriteParameters() …
(edit) @b74e5e   18 years FrederikHeber InitThermostats() added and included in IonsInitRead()
(edit) @961b75   18 years FrederikHeber ParseForParameter() has new parameter repetition, which reads the …
(edit) @e00f47   18 years FrederikHeber GramSchNormalize() added
(edit) @64fa9e   18 years FrederikHeber Free(): now takes a debug string to know where free error occured
(edit) @32de28   18 years FrederikHeber Free(): now takes a debug string to know where free error occured …
(edit) @9275a3   18 years FrederikHeber Free(): now takes a debug string to know where free error occured …
(edit) @907086e   18 years FrederikHeber -ParallelSimulationData: comments upgraded -FileData: comments updated …
(edit) @460e95   18 years FrederikHeber BOHRRADIUS changed to ANGSTROEMINBOHRRADIUS
(edit) @13d7f6   18 years FrederikHeber ResetForces() added
(edit) @9b2f5d   18 years FrederikHeber -ResetForces() declaration added -Ions:Thermostat and others added
(edit) @27a5bf   18 years FrederikHeber -StructOpt_...(): Huge changes (from newest svn version) …
(edit) @2026d4   18 years FrederikHeber StructOpt_func() and CheckForChangedPositions() added
(edit) @963310a   18 years FrederikHeber CalculateForce(): commented-stuff thrown out after …
(edit) @5712cb   18 years FrederikHeber CalculateForce(): added parsing of ForcesFile, dropped debug()s and …
(edit) @5a538b   18 years FrederikHeber MinimiseOccupied(): OutputVisual if SuperStop
(edit) @487182   18 years FrederikHeber MinimiseOccupied(): memcpy'ing old psis is only necessary for DoBrent case
(edit) @02ba60   18 years FrederikHeber CalculateMinimumStop(): we Stop if above ActualMaxMinStep
(edit) @8ea7f8   18 years FrederikHeber UpdateToNewWaves(): No extra calcs for UnOccupied or DoPerturbation
(edit) @3ff846   18 years FrederikHeber UpdateActualPsiNo(): git-amend because of false commit …
(edit) @7b1792   18 years FrederikHeber pointer TemperatureFile added to FileData structure for thermostats
(edit) @094b41   18 years FrederikHeber enum thermostats with all the thermostat names
(edit) @995ff3   18 years FrederikHeber declaration of Thermostats() and various variables needed in Run structure
(edit) @f915e1   18 years FrederikHeber function Thermostats() added
(edit) @719746   18 years FrederikHeber Added various constants for switching between units
(edit) @4931e0   18 years FrederikHeber verbosity levels added to various fprintf
(edit) @65faa1   18 years FrederikHeber UseForcesFile states whether electronic forces are calculated or …
(edit) @64ca279   18 years FrederikHeber CallOptions now has *ForcesFile to store name of a forces file to use …
(add) @a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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