POINTGROUP

Purpose

An object for deriving and manipulating point group objects

Synopsis

The only input required is the Schonflies symbol.

The data generated are The 3x3 rotation matrices in a standard axis frame (the highest symmetry axis is the z-axis), all the irreducible representations, the character table, the irreducible representation lables, the group multiplication table, and the list of inverse operators.

The module works by explictly constructing smaller point groups. Larger point groups are constriucted as direct products of the smaller ones.

Default input data order

There is no associated POINTGROUPVEC type; an input data order has not been defined.

Listing of keywords

schoenflies_symbol= STR

Read in the Schoenflies symbol for the pointgroup

  • Allowed values of the symbol are:

    c1csci
    c2c3c4
    c5c6c7
    c8c9c10
    c11c12s2
    s4s6s8
    s10s12c2h
    c3hc4hc5h
    c6hc7hc8h
    c9hc10hc11h
    c12hc2vc3v
    c4vc5vc6v
    c7vc8vc9v
    c10vc11vc12v
    d2d3d4
    d5d6d7
    d8d9d10
    d11d12d2h
    d3hd4hd5h
    d6hd7hd8h
    d9hd10hd11h
    d12hd2dd3d
    d4dd5dd6d
    d7dd8dd9d
    d10dd11dd12d
    cinfvdinfht
    thtdo
    ohiih

schonflies_symbol= STR

Equivalent to schoenflies_symbol=

symbol= STR

Equivalent to schoenflies_symbol=

put

Print out information about the POINTGROUP to the stdout file in human readable form