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