SYNOPSIS

#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.
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.

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

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

double sc::IrreducibleRepresentation::character (int i) const [inline]

Returns the character for the i'th symmetry operation of the point group.

References sc::SymRep::trace().

double sc::IrreducibleRepresentation::p (int d, int i) const [inline]

Returns the character for the d'th contribution to the i'th representation matrix.

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.

Author

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