Main Page Class Hierarchy Compound List File List Compound Members Related Pages

# 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