[Wien] File case.cf_d_eg_t2g

[jan kunes]

Dear Leonardo,

you are right that row 3 (for example) gives d_xy orbital. Strictly 
speaking it is i*xy (with proper normalization) and that's why the 
coefficients are real. The phase has no physical significance, i.e. you 
can multiply any row by arbitrary exp(it) and the results (partial DOS) 
will be the same.

Regards
Jan Kunes

On Wed, 26 Nov 2003, Leonardo Pisani wrote:

> Dear Wien Users,
> 
> I am dealing with the unitary matrix to pass from the lm basis to the eg-t2g 
> basis (real d orbitals).
> This matrix is written in the file  $WIENROOT/SRC_templates/case.cf_d_eg_t2g 
> in the spin up and down representation (4 blocks).
> For istance, let's take the first block: the rows 3 and 4 give the d_xy  and 
> d_yz orbitals. These orbitals are defined as  linear combinations of 
> spherical harmonics l=2 with imaginary coefficients. 
> If each row is formed by 5 pairs of real numbers (real and imaginary parts) 
> and the first number of each couple is the real part,
> why are the coefficients of the matrix rows 3 and 4  real?
> 
> 
> 
> Thank you very much indeed for the very useful help.
> Best Regards, Leonardo Pisani.
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