New group implementation

ruthenium96 / spinner

Magnetochemical software package.

Apache License 2.0

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Closed ruthenium96 closed 2 years ago

ruthenium96 commented 3 years ago

It is first implementation of the Group concept.

ruthenium96 commented 3 years ago

There is a problem in current implementation.

For mults = [3, 3, 3] and P3-symmetry with generators = [[1, 2, 0], [0, 2, 1]] we are missing two e-function of |1, 0, -1> orbit.

We have to implement

either four functions, including [[2, -1, -1, 0, 0, 0], [0, 0, 0, 2, -1, -1]]
or six functions, including: [[2, -1, -1, 0, 0, 0], [0, 1, -1, 0, 0, 0], [0, 0, 0, 2, -1, -1], [0, 0, 0, 0, 1, -1]]