source: pcp/src/perturbed.c

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(edit) @79290f   18 years FrederikHeber config.h is included in each and every file. After trying to compile …
(edit) @807e8a   18 years FrederikHeber libblas needed for libgsl is now found via AC_SEARCH_LIB and list blas …
(edit) @d6f7f3   18 years FrederikHeber CallOptions#ReadSrcFile is now enumerated ParseSrcDensities This is …
(edit) @c510a7   18 years FrederikHeber char lengths of 255 and MAXDUMMYSTRING replaced with define …
(edit) @2f6ae6   18 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): …
(edit) @c9b32a   18 years FrederikHeber CalculateMagneticSusceptibility(): small fix in header to align column …
(edit) @76b3dc   18 years FrederikHeber .csv files of linear response values are written on first level, …
(edit) @c76393   18 years FrederikHeber lots of changes only with regard to output of sigma, chi and moments …
(edit) @51af4a   18 years FrederikHeber CalculateMagneticMoment(): N[] replaced by *N pointing to original …
(edit) @4f9fe2   18 years FrederikHeber changed all small, already inlined, functions to using HAVE_INLINE …
(edit) @d3482a   18 years FrederikHeber various suffix...[255] or filename[255] were changed from arrays to …
(edit) @9bdd86   18 years FrederikHeber sawtooth() now takes array as second argument instead of double, index …
(edit) @cc9c36   18 years FrederikHeber CalculateChemicalShielding() renamed to CalculateMagneticMoment() and …
(edit) @87b8ed   18 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): "Some" …
(edit) @34b70c   18 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): NICS map …
(edit) @acd467   18 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): PAS values …
(edit) @986488   18 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): Lev0->Ecut/4. …
(edit) @b924cd   18 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): Linear …
(edit) @60a9f9   18 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): N is now …
(edit) @473c2b   18 years FrederikHeber CalculateMagneticSusceptibility(): Now stores PAS values in file (and …
(edit) @519b83   18 years FrederikHeber ShiftGaugeOrigin(): now takes whole vector as second argument (as …
(edit) @f91abc   18 years FrederikHeber CalculatePerturbationOperator_RxP(): arrays for N, NUp and Wcentre …
(edit) @1d77026   18 years FrederikHeber MinImageConv(): now transform whole vector and does not return single …
(edit) @8786c3   18 years FrederikHeber CalculateChemicalShieldingByReciprocalCurrentDensity(): …
(edit) @d2f1b1   18 years FrederikHeber fixed some Free(.."bla") to show correct function name
(edit) @0da6d5   18 years FrederikHeber FillCurrentDensity(): N is now ptr not array, commented-out Factor …
(edit) @b0225a   18 years FrederikHeber added LinearInterpolationBetweenGrid(), LinearPullDownFromUpperLevel() …
(edit) @2399875   18 years FrederikHeber CalculatePerturbationOperator_RxP(): commented-out lines for gathering …
(edit) @7e294d   18 years FrederikHeber InitPerturbedEnergyCalculation() and …
(edit) @9a9fee9   18 years FrederikHeber MinimisePerturbed(): LevSNo replaced by LevelS->LevelNo
(edit) @b0aa9c   18 years FrederikHeber MinimisePerturbed(): verbosity changed, some comments
(edit) @6edeca   18 years FrederikHeber Moved "testing" DoBrent minimisation of perturbed psis to end of file …
(edit) @f5586e   18 years FrederikHeber RealBasisQ[] removed RealBasisQ[] is again replaced by …
(edit) @961b75   18 years FrederikHeber ParseForParameter() has new parameter repetition, which reads the …
(edit) @64fa9e   18 years FrederikHeber Free(): now takes a debug string to know where free error occured
(add) @a0bcf1   18 years FrederikHeber -initial commit -Minimum set of files needed from ESPACK SVN …
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