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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>

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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 SOTransformtrans (int i) const
 Return the SOTransform object for the given shell.

void print (std::ostream &o=ExEnv::out0()) const

Protected Attributes

Ref< GaussianBasisSetbasis_
int nshell_
int nirrep_
int * ncomp_
int ** nfunc_
int * naofunc_
int ** funcoff_
int * nfunc_in_irrep_
int * func_
int * irrep_
int * func_within_irrep_
SOTransformtrans_

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:
Generated at Fri Jan 10 08:16:57 2003 for MPQC 2.1.3 using the documentation package Doxygen 1.2.14.