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sc::SOBasis(3)			     MPQC			sc::SOBasis(3)

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
       Generated automatically by Doxygen for MPQC from	the source code.

Version	2.3.1			Sun Feb	28 2021			sc::SOBasis(3)

NAME | SYNOPSIS | Detailed Description | Member Function Documentation | Author

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