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msg-byu / enumlib

Derivative structure enumeration library
MIT License
59 stars 34 forks source link

Future project in labeling_related. #7

Closed wsmorgan closed 6 years ago

wsmorgan commented 9 years ago

There are two comments in labeling_related.f90 that have no bearing on the functionality of the code, the subroutine (make_label_rotation_table) they are in isn't currently used, but that should be addressed later on so as to prevent anyone using the subroutine from having problems. They are on line 642 it says nR = 48 ! debug then on line 648 it says allocate(tM(3,3,96),STAT=status) ! Why the 96? What's the appropriate number here? >48 but what?

glwhart commented 6 years ago

I think this was changed by the Hamburg group because they wanted to use non-primitive cells---which can have more than 48 operations (because a lattice translation will then become a fractional translation). I don't like this approach---there's a proper way to handle this without this hack. But it happened when I wasn't watching...