source: pcp/src/run.c

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Diff Rev Age Author Log Message
(edit) @848729   17 years FrederikHeber Just a temporary commit
(edit) @fdbf0c   17 years FrederikHeber pcp now only performs the wannier minimisation in the non-perturbative …
(edit) @79290f   18 years FrederikHeber config.h is included in each and every file. After trying to compile …
(edit) @ae0078   18 years FrederikHeber CalculateMD(): extra CalculateForce() only done in DoPerturbation case
(edit) @6df7db   18 years FrederikHeber StructOpts and Perturbation can now be combined, parsed src densities …
(edit) @d6f7f3   18 years FrederikHeber CallOptions#ReadSrcFile is now enumerated ParseSrcDensities This is …
(edit) @cc9c36   18 years FrederikHeber CalculateChemicalShielding() renamed to CalculateMagneticMoment() and …
(edit) @53b5b6   18 years FrederikHeber CalculateForce(): ParseIonForce() commented back in, fprintf commented in
(edit) @333e84   18 years FrederikHeber CalculateForce(): FIX - P0-perturbation took longer and results were …
(edit) @41521a   18 years FrederikHeber UpdateActualPsiNo(): FIX (found with "git bisect"). About 20 commits …
(edit) @774ae8   18 years FrederikHeber WriteParameters() added OutputIonCoordinates() uses WriteParameters() …
(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) @f915e1   18 years FrederikHeber function Thermostats() added
(edit) @4931e0   18 years FrederikHeber verbosity levels added to various fprintf
(add) @a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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