Hello,
I am trying to construct crystal-field Hamiltonian (GTCrystalField[]) for some groups that are not explicitly defined in GTPack, like D5d or D5h (molecular systems).
I define the groups using GTGroupFromGenerators[]. The construct
D5h = GTGroupFromGenerators[{GTGetMatrix[C5z], GTGetMatrix[C2x],
GTGetMatrix[IC2z]}]
succeeds to generate a group with the elements of the list being matrices. But when I then try
GTCrystalField[D5h, 4, GOHarmonics -> “Real”]
I get “Error: Input not known!”
When I try
GTGroupFromGenerators[{C5z, C2x, IC2z}]
I also end up with “Error: Input not known!”
If I test on something known to GTPack, like C4v, everything seems to work as expected. Namely,
gr = GTGroupFromGenerators[{GTGetMatrix[C4z], GTGetMatrix[IC2y]}]
gives a list of matrices and
GTCrystalField[gr, 4, GOHarmonics -> “Real”]
gives me the crystal field Hamiltonian. Is there something I can do to make D5h work?