[Wien] source code question : hamilt.F

[Peter Blaha]

Unfortunately the WIEN2k code has a long "history" and there are several
places in the code, where an "error" has been made, which has been "fixed"
in another place. There are several "conjg" fixes (eigenvectors,...)
This concerns in particular the "complex" version, since it was created from
the real one, where (i-j) or (j-i) do not matter.

Sorry about that.

> I try to answer myself :
>  is it because the output of lapw0 is conjugated ?
> 
>          DO j=1,nkk
>             WRITE(itapn,2071) (kzz(jx,j),jx=1,3), CONJG(cvalue(j))
>          ENDDO
> 
> this would explain also why in setwar taup is conjugated too.
> This  makes things coherent althought it is not yet clear to me why potk
> in lapw1 is the conjugated of potk in lapw0, may be historical reasons.
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                                      P.Blaha
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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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