| sc::CharacterTable(3) | MPQC | sc::CharacterTable(3) |
sc::CharacterTable - The CharacterTable class provides a workable character table for all of the non-cubic point groups.
#include <pointgrp.h>
enum pgroups { C1, CS, CI, CN,
CNV, CNH, DN, DND, DNH, SN,
T, TH, TD, O, OH, I, IH }
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.
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.
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.
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.
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| Sun Oct 4 2020 | Version 2.3.1 |