sc::charactertable(3)
NAME
sc::CharacterTable - The CharacterTable class provides a workable
character table for all of the non-cubic point groups.
SYNOPSIS
#include <pointgrp.h> Public Types enum pgroups { C1, CS, CI, CN, CNV, CNH, DN, DND, DNH, SN, T, TH, TD, O, OH, I, IH } Public Member Functions CharacterTable (const char *) This constructor takes the Schoenflies symbol of a point group as input. CharacterTable (const char *, const SymmetryOperation &) This is like the above, but it also takes a reference to a SymmetryOperation which is the frame of reference. CharacterTable (const CharacterTable &) CharacterTable & operator= (const CharacterTable &) int nirrep () const Returns the number of irreps. int order () const Returns the order of the point group. const char * symbol () const Returns the Schoenflies symbol for the point group. IrreducibleRepresentation & gamma (int i) Returns the i'th irrep. SymmetryOperation & symm_operation (int i) Returns the i'th symmetry operation. int complex () const Cn, Cnh, Sn, T, and Th point groups have complex representations. int inverse (int i) const Returns the index of the symop which is the inverse of symop[i]. int ncomp () const int which_irrep (int i) Returns the irrep component i belongs to. int which_comp (int i) Returns which component i is. void print (std::ostream &=ExEnv::out0()) const This prints the irrep to the given file, or stdout if none is given.
Detailed Description
The CharacterTable class provides a workable character table for all of
the non-cubic point groups.
While I have tried to match the ordering in Cotton's book, I don't
guarantee that it is always followed. It shouldn't matter anyway. Also
note that I don't lump symmetry operations of the same class together.
For example, in C3v there are two distinct C3 rotations and 3 distinct
reflections, each with a separate character. Thus symop has 6 elements
rather than the 3 you'll find in most published character tables.
Constructor & Destructor Documentation
- sc::CharacterTable::CharacterTable (const char *)
- This constructor takes the Schoenflies symbol of a point group as
input. - sc::CharacterTable::CharacterTable (const char *, const SymmetryOperation
- &)
This is like the above, but it also takes a reference to a
SymmetryOperation which is the frame of reference. - All symmetry operations are transformed to this frame of reference.
Member Function Documentation
- int sc::CharacterTable::complex () const [inline]
- Cn, Cnh, Sn, T, and Th point groups have complex representations.
- This function returns 1 if the point group has a complex
representation, 0 otherwise.
Author
- Generated automatically by Doxygen for MPQC from the source code.