Psi4
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psi::IrreducibleRepresentation Class Reference

#include <pointgrp.h>

Public Member Functions

 IrreducibleRepresentation ()
 
 IrreducibleRepresentation (const IrreducibleRepresentation &)
 
 IrreducibleRepresentation (int, int, const char *, const char *=0)
 
 ~IrreducibleRepresentation ()
 
IrreducibleRepresentationoperator= (const IrreducibleRepresentation &)
 
void init (int=0, int=0, const char *=0, const char *=0)
 Initialize the order, degeneracy, and Mulliken symbol of the irrep. More...
 
int order () const
 Returns the order of the group. More...
 
int degeneracy () const
 Returns the degeneracy of the irrep. More...
 
int complex () const
 Returns the value of complex_. More...
 
int nproj () const
 Returns the number of projection operators for the irrep. More...
 
int nrot () const
 Returns the number of rotations associated with the irrep. More...
 
int ntrans () const
 Returns the number of translations associated with the irrep. More...
 
const char * symbol () const
 Returns the Mulliken symbol for the irrep. More...
 
const char * symbol_ns () const
 
double character (int i) const
 
double p (int x1, int x2, int i) const
 Returns the element (x1,x2) of the i'th representation matrix. More...
 
double p (int d, int i) const
 
void print (std::string="outfile") const
 

Private Attributes

int g
 
int degen
 
int nrot_
 
int ntrans_
 
int complex_
 
char * symb
 
char * csymb
 
SymReprep
 

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::IrreducibleRepresentation ( )
IrreducibleRepresentation::IrreducibleRepresentation ( const IrreducibleRepresentation ir)
IrreducibleRepresentation::IrreducibleRepresentation ( int  order,
int  d,
const char *  lab,
const char *  clab = 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.

IrreducibleRepresentation::~IrreducibleRepresentation ( )

Member Function Documentation

double psi::IrreducibleRepresentation::character ( int  i) const
inline

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

int psi::IrreducibleRepresentation::complex ( ) const
inline

Returns the value of complex_.

int psi::IrreducibleRepresentation::degeneracy ( ) const
inline

Returns the degeneracy of the irrep.

void IrreducibleRepresentation::init ( int  order = 0,
int  d = 0,
const char *  lab = 0,
const char *  clab = 0 
)

Initialize the order, degeneracy, and Mulliken symbol of the irrep.

int psi::IrreducibleRepresentation::nproj ( ) const
inline

Returns the number of projection operators for the irrep.

int psi::IrreducibleRepresentation::nrot ( ) const
inline

Returns the number of rotations associated with the irrep.

int psi::IrreducibleRepresentation::ntrans ( ) const
inline

Returns the number of translations associated with the irrep.

IrreducibleRepresentation & IrreducibleRepresentation::operator= ( const IrreducibleRepresentation ir)
int psi::IrreducibleRepresentation::order ( ) const
inline

Returns the order of the group.

double psi::IrreducibleRepresentation::p ( int  x1,
int  x2,
int  i 
) const
inline

Returns the element (x1,x2) of the i'th representation matrix.

double psi::IrreducibleRepresentation::p ( int  d,
int  i 
) const
inline

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

void IrreducibleRepresentation::print ( std::string  out = "outfile") 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.

const char* psi::IrreducibleRepresentation::symbol ( ) const
inline

Returns the Mulliken symbol for the irrep.

const char* psi::IrreducibleRepresentation::symbol_ns ( ) const
inline

Returns the Mulliken symbol for the irrep without special characters.

Friends And Related Function Documentation

friend class CharacterTable
friend

Member Data Documentation

int psi::IrreducibleRepresentation::complex_
private
char* psi::IrreducibleRepresentation::csymb
private
int psi::IrreducibleRepresentation::degen
private
int psi::IrreducibleRepresentation::g
private
int psi::IrreducibleRepresentation::nrot_
private
int psi::IrreducibleRepresentation::ntrans_
private
SymRep* psi::IrreducibleRepresentation::rep
private
char* psi::IrreducibleRepresentation::symb
private

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