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sc::SOBasis Class Reference A SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis. More... #include <sobasis.h> Inheritance diagram for sc::SOBasis: [legend]Collaboration diagram for sc::SOBasis: [legend]List of all members. Public Methods   SOBasis (const Ref< GaussianBasisSet > &, const Ref< Integral > &)   Create an SOBasis object given a GaussianBasisSet and Integral objects.   ~SOBasis () int  nshell () const   Return the number of shells. int  nirrep () const   Return the number of irreps. int  ncomponent (int iirrep) const int  nfunction_in_irrep (int irrep) const   Return the number of functions in the given irrep. int  function_offset_for_irrep (int irrep) const   Return the offset for the first function of the given irrep. int  nfunction (int ishell) const   Return the number of functions in the given shell. int  naofunction (int ishell) const   Return the number of functions in the AO shell that make up the given SO shell. int  nfunction (int ishell, int iirrep) const   Returns the number of functions in the shell in a given irrep. int  max_nfunction_in_shell () const   Returns the maximum number of functions in a shell (summed over all irreps). int  function_offset_within_shell (int ishell, int iirrep) const   Normally, SO shell numbering starts at zero within each irrep. More... int  function (int ishell)   Convert the SO shell number to the overall number of the first function within that shell. int  irrep (int ishell, int ifunc) const   Convert SO shell and function number within shell to irrep. int  function_within_irrep (int ishell, int ifunc) const   Convert SO shell and function number to number within irrep. const SOTransform &  trans (int i) const   Return the SOTransform object for the given shell. void  print (std::ostream &o=ExEnv::out0()) const Protected Attributes Ref< GaussianBasisSet >  basis_ int  nshell_ int  nirrep_ int *  ncomp_ int **  nfunc_ int *  naofunc_ int **  funcoff_ int *  nfunc_in_irrep_ int *  func_ int *  irrep_ int *  func_within_irrep_ SOTransform *  trans_ Detailed Description A SOBasis object describes the transformation from an atomic orbital basis to a symmetry orbital basis. Member Function Documentation int sc::SOBasis::function_offset_within_shell (  int    ishell, int    iirrep )  const [inline]   Normally, SO shell numbering starts at zero within each irrep. This returns an offset to make SO shell numbers unique within the shell. The documentation for this class was generated from the following file: sobasis.h