sc::IrreducibleRepresentation Class Reference

The IrreducibleRepresentation class provides information associated with a particular irreducible representation of a point group. More...

#include <pointgrp.h>

Public Member Functions
	IrreducibleRepresentation (const IrreducibleRepresentation &)
	IrreducibleRepresentation (int, int, const char *, const char *=0)
	This constructor takes as arguments the order of the point group, the degeneracy of the irrep, and the Mulliken symbol of the irrep. More...
IrreducibleRepresentation &	operator= (const IrreducibleRepresentation &)
void	init (int=0, int=0, const char *=0, const char *=0)
	Initialize the order, degeneracy, and Mulliken symbol of the irrep.
int	order () const
	Returns the order of the group.
int	degeneracy () const
	Returns the degeneracy of the irrep.
int	complex () const
	Returns the value of complex_.
int	nproj () const
	Returns the number of projection operators for the irrep.
int	nrot () const
	Returns the number of rotations associated with the irrep.
int	ntrans () const
	Returns the number of translations associated with the irrep.
const char *	symbol () const
	Returns the Mulliken symbol for the irrep.
const char *	symbol_ns () const
	Returns the Mulliken symbol for the irrep without special characters.
double	character (int i) const
	Returns the character for the i'th symmetry operation of the point group.
double	p (int x1, int x2, int i) const
	Returns the element (x1,x2) of the i'th representation matrix.
double	p (int d, int i) const
	Returns the character for the d'th contribution to the i'th representation matrix.
void	print (std::ostream &=ExEnv::out0()) const
	This prints the irrep to the given file, or stdout if none is given. More...

Friends
class	CharacterTable

Detailed Description

The IrreducibleRepresentation class provides information associated with a particular irreducible representation of a point group.

This includes the Mulliken symbol for the irrep, the degeneracy of the irrep, the characters which represent the irrep, and the number of translations and rotations in the irrep. The order of the point group is also provided (this is equal to the number of characters in an irrep).

Constructor & Destructor Documentation

IrreducibleRepresentation()

sc::IrreducibleRepresentation::IrreducibleRepresentation	(	int	,
		int	,
		const char *	,
		const char *	= 0
	)

This constructor takes as arguments the order of the point group, the degeneracy of the irrep, and the Mulliken symbol of the irrep.

The Mulliken symbol is copied internally.

Member Function Documentation

print()

void sc::IrreducibleRepresentation::print

(

std::ostream &

= ExEnv::out0()

)

const

This prints the irrep to the given file, or stdout if none is given.

The second argument is an optional string of spaces to offset by.

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

• pointgrp.h