sc::SymRep(3) MPQC sc::SymRep(3)NAMEsc::SymRep - The SymRep class provides an n dimensional matrix
representation of a symmetry operation, such as a rotation or
reflection.
SYNOPSIS
#include <pointgrp.h>
Public Member Functions
SymRep (int=0)
SymRep (const SymmetryOperation &)
operator SymmetryOperation () const
Cast to a SymmetryOperation.
double trace () const
returns the trace of the transformation matrix
void set_dim (int i)
set the dimension of d
double * operator[] (int i)
returns the i'th row of the transformation matrix
const double * operator[] (int i) const
const version of the above
double & operator() (int i, int j)
returns a reference to the (i,j)th element of the transformation
matrix
double operator() (int i, int j) const
const version of double& operator()(int i, int j)
void zero ()
zero out the symop
SymRep operate (const SymRep &r) const
This operates on this with r (i.e. return r * this).
SymRep transform (const SymRep &r) const
This performs the transform r * this * r~.
void unit ()
Set equal to a unit matrix.
void E ()
Set equal to the identity.
void i ()
Set equal to an inversion.
void sigma_h ()
Set equal to reflection in xy plane.
void sigma_xz ()
Set equal to reflection in xz plane.
void sigma_yz ()
Set equal to reflection in yz plane.
void rotation (int n)
Set equal to a clockwise rotation by 2pi/n.
void rotation (double theta)
void c2_x ()
Set equal to C2 about the x axis.
void c2_y ()
Set equal to C2 about the x axis.
void print (std::ostream &=ExEnv::out0()) const
print the matrix
Detailed Description
The SymRep class provides an n dimensional matrix representation of a
symmetry operation, such as a rotation or reflection.
The trace of a SymRep can be used as the character for that symmetry
operation. d is hardwired to 5x5 since the H irrep in Ih is 5
dimensional.
Author
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Version 2.3.1 Fri Feb 19 2016 sc::SymRep(3)
