[Wien] Using option Qsplit=6 in qtl to rotate to get t2g and eg

[Gavin Abo]

In line 1 of case.cf2 below that you copied from 
$WIENROOT/SRC_templates/case.cf_d_eg_t2g case.cf2, first value (0.) goes 
in the "Real part of unitary matrix" and second value (0.) goes in the 
"Imaginary part of unitary matrix", then real and imaginary values keep 
repeating throughout the line.  Look under those same heading that 
should be printed in case.outputq, which seems to make it clearer what 
values are being read from case.cf2.

The $WIENROOT/SRC_qtl/comment file has:

/They [the *] mark which diagonal matrix elements should be summed over 
to obtain e.g. total j=1/2 density instead of the projection 1/2, -1/2, 
and 1/2,1/2./

The $WIENROOT/SRC_qtl/QTL-tehnical-report.pdf file has:

/For QSPLIT = 6 (unitary transformation prepared by user) the unitary 
matrices are read as in original Kune's QTL:  for atom type i they are 
stored in unit 50+i and ordered according to increasing //L//./

/Note that matrices in SRC_templates may be used, after replacing stars 
with spaces.
/

Looking a qtl.def, it seems the "50+i" would be "32+i" in WIEN2k 19.1.  
Is the error you are getting perhaps from deleting the * instead of 
replacing the star with a whitespace?

Since the unitary matrices are read as in the original Kune's QTL, I'm 
guessing the * still functions for giving the density instead of a 
projection.  In case.outputq with and without the * you'll probably see 
a difference under the BLOCKING SUMMARY.  Of note, SUMA keyword is no 
longer used as that was removed probably in WIEN2k 08.2 as seen by the 
"enhanced version with much more userfriendly input" statement next to 
SRC_qtl on the updates page at [1].  You may also be interested in 
reading the past thread of posts at [2].

[1] http://www.wien2k.at/reg_user/updates/
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18402.html

On 3/27/2020 8:57 PM, Wasim Raja Mondal wrote:
> Thank you Gavin for your reply. You were right. At least qsplit=6 is 
> working in wien2k. I am trying to understand the template is given for 
> case.cf_t2g_eg. What are * here. If I remove *, it is giving error but 
> with * it is not giving error. Below the templet I took for cf_t2g_eg:
>
> 0. 0. 0. 0.  1. 0.  0. 0.  0. 0.                  0. 0.  0. 0.  0. 0.  
> 0. 0.  0. 0.
>
> *0.70710678 0.  0. 0.  0. 0.  0. 0.  0.70710678 0.  0. 0.  0. 0.  0. 
> 0.  0. 0.  0. 0.   Eg
>
>  -0.70710678 0.  0. 0.  0. 0.  0. 0.  0.70710678 0. 0. 0.  0. 0.  0. 
> 0.  0. 0.  0. 0.
>
>  0. 0.  0.70710678 0.  0. 0.  -.70710678 0.  0. 0.  0. 0. 0. 0.  0. 
> 0.  0. 0.  0. 0.
>
> *0. 0.  0.70710678 0.  0. 0.  .70710678 0.  0. 0.   0. 0. 0. 0.  0. 
> 0.  0. 0.  0. 0.   T2g
>
>  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  1. 0.  0. 0.  0. 0.
>
> *0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0.70710678 0.  0. 0.  0. 0.  0. 
> 0.  0.70710678 0.   Eg
>
>  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  -0.70710678 0.  0. 0. 0. 0.  0. 
> 0.  0.70710678 0.
>
>  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0.70710678 0.  0. 0.  
> -.70710678 0.  0. 0.
>
> *0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0. 0.  0.70710678 0.  0. 0.  
> .70710678 0.  0. 0.   T2g
>
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