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_

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 (int ishell) [inline]

Convert the SO shell number to the overall number of the first function within that shell.

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.

int sc::SOBasis::naofunction (int ishell) const [inline]

Return the number of functions in the AO shell that make up the given SO shell.

Author

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