source: pcp/src/perturbed.c

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Diff Rev Age Author Log Message
(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) @f5586e   17 years FrederikHeber RealBasisQ[] removed RealBasisQ[] is again replaced by …
(edit) @961b75   17 years FrederikHeber ParseForParameter() has new parameter repetition, which reads the …
(edit) @64fa9e   17 years FrederikHeber Free(): now takes a debug string to know where free error occured
(add) @a0bcf1   17 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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