MPQC 2.3.1

- Main Page
- Related Pages
- Classes
- Files

- Class List
- Class Hierarchy
- Class Members

Public Member Functions | Protected Attributes
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:

List of all members.

## 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.

The documentation for this class was generated from the following file:

- sobasis.h