[Wien] pure Alm coefficient

[Peter Blaha]

> We are writing an interface code between Wien2k and Wannier90 .
> 
>  In our implementation we need to Alm(k) and Blm(k) coefficients that 
> are the coefficients of Apw+lo wave function .
> 
> We know that those coefficients are written in Case.almblm file.
> 
> But are those coefficients multiplied to C (G+k) –that is the 
> coefficient of the bloch wave function-?
> 
> if the answer is yes how we can extract pure Alm and Blm coefficients .?
The printed Alm(k,i), Blm(k,i) are the Alm for k-point k and eigenvalue 
i. They are obtained by summation of Alm(G_n)*C(G_n) over all G_n for 
state i.
I think that's all you need.

>  which part of wien2k source and which file do this role-multiplication 
> of C(G+k) to Alm and Blm-?

SRC_lapw2/l2main.F

> we know the C(G+k) are written in Case.output1.
With full accuracy, they are in case.vector!!!


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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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