[Wien] Fock exchange calculation

[Peter Blaha]

We could verify the problem (occurs also in LDA+U) for an L=0 or 1 channel.
(It is present only in the last release, since horb.F was heavily rewritten).

The fix is simple in make_albl and ensures that the besselfunction arrays are
allocated with at least 2 (and sphbes is called with min l=2).

This subroutine is attached.

Regards

Natalie Holzwarth schrieb:
> Dear WIEN2k developers,
>      We are trying to run an example with the Fock exchange within a
> muffin tin sphere  within an l=1 channel.  In our case atom #3 is O and we
> wanted to estimate the Fock exhange contribution for the 2p states.  The
> case.ineece file is:
> ----------------------------------------
> -9.0  1       emin natom
> 3 1 1         iatom nlorb lorb
> EECE          HYBR / EECE mode
> 1.00          amount of exact exchange
> ----------------------------------------
> The first iteration runs correctly, but the second iteration fails during
> the lapw1 step within the subroutine horb at the line
> 
> call make_albl(jneq,r(jneq),lvor,NV,'ORB',1,0)
> 
> Before investing more time in trying to trace the error, I thought I
> should ask whether the program has been designed only for l>=2
> corrections.  (We are able to run an example for l=2 without any obvious
> problems.)  Thanks in advance for your advice,
>                                  Natalie Holzwarth
> 
> 
> 
> 
> N. A. W. Holzwarth			email: natalie at wfu.edu
> Department of Physics			www: http://www.wfu.edu/~natalie
> Wake Forest University		        voice: 336-758-5510
> Winston-Salem, NC 27109-7507            fax: 336-758-6142
> U. S. A.
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-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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