sc::IrreducibleRepresentation(3) MPQC sc::IrreducibleRepresentation(3)NAME
sc::IrreducibleRepresentation - The IrreducibleRepresentation class
provides information associated with a particular irreducible
representation of a point group.
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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Version 2.3.1 Fri Feb 19 201sc::IrreducibleRepresentation(3)
