sc::RedundantCartesianIter Class Reference

RedundantCartesianIter objects loop through all possible combinations of a given number of axes. More...

#include <chemistry/qc/basis/cartiter.h>

Inheritance diagram for sc::RedundantCartesianIter:

Public Member Functions
	RedundantCartesianIter (int l)
	Create a object for the given angular momentum.
virtual int	bfn ()=0
	Return the current Cartesian basis function number.
void	start ()
	Initialize the iterator.
void	next ()
	Move to the next combination of axes.
	operator int ()
	Returns nonzero if the iterator currently hold valid data.
int	a ()
	The current exponent of x.
int	b ()
	The current exponent of y.
int	c ()
	The current exponent of z.
int	l ()
	The angular momentum.
int	l (int i)
	Returns a() if i==0, b() if i==1, and c() if i==2.
int	axis (int i)
	Return the i'th axis.

Detailed Description

RedundantCartesianIter objects loop through all possible combinations of a given number of axes.

The difference between this class and CartesianIter is that the latter considers quanta equivalent, e.g. xy and yx are the same, whereas this class considers quanta unique (xy != yx). Thus CartesianIter(2) loops over 6 values, whereas RedundantCartesianIter(2) loops over 9, etc.

This class is used to compute the transformation matrices that maps a set of Cartesian functions to another set of Cartesian functions in a rotated coordinate system.

---

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

• src/lib/chemistry/qc/basis/cartiter.h