NAME

       sc::SOBasis - A SOBasis object describes the transformation from an atomic orbital basis
       to a symmetry orbital basis.

SYNOPSIS

       #include <sobasis.h>

       Inherits sc::RefCount.

   Public Member Functions
       SOBasis (const Ref< GaussianBasisSet > &, const Ref< Integral > &)
           Create an SOBasis object given a GaussianBasisSet and Integral objects.
       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.
       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_

   Additional Inherited Members

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.

Author

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