Skip site navigation (1)Skip section navigation (2)

FreeBSD Manual Pages

  
 
  

home | help
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::SymmetryOperation::i(), and 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.

       References sc::SymmetryOperation::i(), sc::ExEnv::out0(), and
       sc::SymmetryOperation::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.

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

Version	2.3.1			Mon Jul	3 2017sc::IrreducibleRepresentation(3)

NAME | SYNOPSIS | Detailed Description | Constructor & Destructor Documentation | Member Function Documentation | Author

Want to link to this manual page? Use this URL:
<https://www.freebsd.org/cgi/man.cgi?query=sc_IrreducibleRepresentation&sektion=3&manpath=FreeBSD+12.1-RELEASE+and+Ports>

home | help