search

mcodev31 / libmsym

molecular point group symmetry lib
MIT License
73 stars 33 forks source link

Handle degenerate point groups and complex characters #2

Closed mcodev31 closed 8 years ago

mcodev31 commented 9 years ago

Orbital symmetrization needs to algorithms for dealing with degenerate point groups and complex characters. Equal components need averaging in addition to projection.

mcodev31 commented 9 years ago

An algorithm for partitioning muti-dimensional degenerate representations into proper irreducible representations has been implemented in a higher level language (julia). It should come roughly at the same time as auto generation of character tables. This should allow for proper symmetrization (rather than just projection) sometime after that.

mcodev31 commented 8 years ago

While complex characters are not handled (and won't be for 0.2), the rest is implemented.