Open L1yuu opened 2 months ago
This looks like a bug yes. The splitting operation is not generating a basis for the space in E2. I think I have an idea why, but it's been almost a decade since I wrote this code and I'm in a completely different field now, so need a little more time to examine.
I have pushed a fix for this. It was ready last week, but I had some authentication issues, then life happened.
For those interested: Subduction is used as a splitting field in order to separate degenerate irreps, and a "splitting operation" is used to rotate within the degenerate space to create a similarly oriented basis. The issue was with the splitting operation selected for D2nd. It was the primary op (like most groups) but you can see if you look at those groups it will just invert the basis vector and hence it can't be used to generate that space.
Edit: The new splitting operation for D2nd is now S4n, other groups remain the same.
Hello, I am using libmsym's C interface to generate SALCs for wave function analysis. But when I tried to generate SALCs for D(2n)d (n >= 2) with example.c, the program will abort with error message: "Error generating subspaces: Could not determine partner functions in 2 dimensional space". Is this a bug?
Full program output:
the d4d molecule coordinate file