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deal with reduced dof from frozen atoms #6

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js850 opened this issue Sep 17, 2013 · 0 comments

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js850 commented Sep 17, 2013

We should have the capability to deal with a cluster with frozen atoms

1 frozen atoms:

no translational symmetry
reflection only through the frozen atom
rotation only around the frozen atom

2 frozen atoms:

rotational and reflection only around (through) the line between them

3 frozen atoms:

no rotational symmetry
reflection symmetry through the plane of the frozen atoms

4 or more frozen atoms:

no symmetry except permutational

Of course if you have three atoms on a line then you have the symmetries of a 2 frozen atom system, etc.

In particular this means:

rotation around points not at the origin, and around lines
reflection through points not at the origin, through lines, and through planes

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