source: pcp

Revision Log Mode:


Legend:

Added
Modified
Copied or renamed
Diff Rev Age Author Log Message
(edit) @c510a7   17 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
(edit) @1ddebb   17 years FrederikHeber forgot to commit the actual autotest files listed during last commit, …
(edit) @b5279f0   17 years FrederikHeber Complete test kit (make check) for the three parts: pcp, molecuilder, …
(edit) @2f6ae6   17 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): …
(edit) @201832   17 years FrederikHeber normal blas (e.g. prefered gotoblas) instead of gslcblas is used in linking
(edit) @41d75d   17 years FrederikHeber OpenFile..(): Nor even error output is suppressed if verbose==0 E.g. …
(edit) @bd7b85   17 years FrederikHeber AC_MSG_WARN if both optimization and debug present removed As …
(edit) @da83f8   17 years FrederikHeber added --enable-optimization, thrown -g -O specifics out of …
(edit) @054af7   17 years FrederikHeber Pseudopots were so far not included in repository
(edit) @c9b32a   17 years FrederikHeber CalculateMagneticSusceptibility(): small fix in header to align column …
(edit) @76b3dc   17 years FrederikHeber .csv files of linear response values are written on first level, …
(edit) @58ab18   17 years FrederikHeber ParseWannierFile(): BUGFIX - tagname could have been used …
(edit) @c76393   17 years FrederikHeber lots of changes only with regard to output of sigma, chi and moments …
(edit) @51af4a   17 years FrederikHeber CalculateMagneticMoment(): N[] replaced by *N pointing to original …
(edit) @4f9fe2   17 years FrederikHeber changed all small, already inlined, functions to using HAVE_INLINE …
(edit) @d3482a   17 years FrederikHeber various suffix...[255] or filename[255] were changed from arrays to …
(edit) @4f1369   17 years FrederikHeber Wannier-file split up: ComputeMWLF() into smaller functions This …
(edit) @9bdd86   17 years FrederikHeber sawtooth() now takes array as second argument instead of double, index …
(edit) @cc9c36   17 years FrederikHeber CalculateChemicalShielding() renamed to CalculateMagneticMoment() and …
(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
Note: See TracRevisionLog for help on using the revision log.