60 CrystGap--The Crystallographic Groups Package

The CrystGap package provides functions for the computation with affine crystallographic groups, in particular space groups. Also provided are some functions dealing with related linear matrix groups, such as point groups. For the definition of the standard crystallographic notions we refer to the International Tables Hah95, in particular the chapter by Wondratschek Won95, and to the introductory chapter in Irreducible Maximal Finite Integral Matrix Groups. The principal algorithms used in this package are described in EGN97, a preprint of which in included in the doc directory of this package.

CrystGap is implemented in the GAP language, and runs on any system supporting GAP 3.4.4. The function WyckoffLattice, however, requires the share package XGap, which in turn runs only under Unix. The functions described in this chapter can be used only after loading CrystGap with the command

 
     gap> RequirePackage( "cryst" ); 

CrystGap has been developed by

Bettina Eick

Lehrstuhl D für Mathematik, RWTH Aachen, D-52056 Aachen, Germany
e-mail: Bettina.Eick@math.RWTH-Aachen.de

Franz Gähler

Centre de Physique Théorique, Ecole Polytechnique, F-91128 Palaiseau, France
e-mail: gaehler@pth.polytechnique.fr

Werner Nickel

School of Mathematical and Computational Sciences, University of St Andrews,
St Andrews, Fife KY16 9SS, Scotland
e-mail: werner@dcs.st-and.ac.uk

Please send bug reports, suggestions and other comments to any of these e-mail addresses.

The first and third authors acknowledge financial support from the Graduiertenkolleg it Analyse und Konstruktion in der Mathematik. The second author was supported by the Swiss Bundesamt fäur Bildung und Wissenschaft in the framework of the HCM programme of the European Community. This collaboration was in part made possible by financial support from the HCM project it Computational Group Theory.

Subsections

  1. Crystallographic Groups
  2. Space Groups
  3. More about Crystallographic Groups
  4. CrystGroup
  5. IsCrystGroup
  6. PointGroup
  7. TranslationsCrystGroup
  8. AddTranslationsCrystGroup
  9. CheckTranslations
  10. ConjugatedCrystGroup
  11. FpGroup for point groups
  12. FpGroup for CrystGroups
  13. MaximalSubgroupsRepresentatives
  14. IsSpaceGroup
  15. IsSymmorphicSpaceGroup
  16. SpaceGroupsPointGroup
  17. Wyckoff Positions
  18. WyckoffPositions
  19. WyckoffPositionsByStabilizer
  20. WyckoffPositionsQClass
  21. WyckoffOrbit
  22. WyckoffLattice
  23. NormalizerGL
  24. CentralizerGL
  25. PointGroupsBravaisClass
  26. TranslationNormalizer
  27. AffineNormalizer
  28. AffineInequivalentSubgroups
  29. Other functions for CrystGroups
  30. Color Groups
  31. ColorGroup
  32. IsColorGroup
  33. ColorSubgroup
  34. ColorCosets
  35. ColorOfElement
  36. ColorPermGroup
  37. ColorHomomorphism
  38. Subgroup for color groups
  39. PointGroup for color CrystGroups
  40. Inequivalent colorings of space groups
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Index

GAP 3.4.4
April 1997