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. - 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
- Generated automatically by Doxygen for MPQC from the source code.