The ABINIT Users Mailing List ( CLOSED )

[Xavier Gonze <gonze@pcpm.ucl.ac.be>]

Dear Joe,

The documentation of this routine should indeed be changed.
It computes actually the quantities Eqs.(24) and (25) or (27) in
Phys. Rev. B 55, 10355 (1997). The suggested two calls
to the routine refer to Eq. (23) of the same paper.

Generalized expressions, found in ewald9.F90, refer
to equations (71) to (75) of the same paper.

Hoping this helps,
Xavier

On 27 Nov 2006, at 17:10, Josef W. Zwanziger wrote:

> Dear Colleagues,
>
> I am trying to write a module for abinit and of course am trying to  
> write as
> little code as possible and maximize the use of existing abinit  
> functions. I
> think that the function ewald3.F90 is something I need, and in its
> documentation concerning the dynamical matrix it indicates that it  
> computes
> "what is called A-bar in the notes". Can someone point me towards this
> documentation? I think ewald3.F90 is what I need but am confused as  
> to where
> the second derivatives are being evaluated. The origin of the input  
> cell?
> Somewhere else?
>
> Thanks,
> Joe
>
> Josef W. Zwanziger
> Prof. of Chemistry
> Canada Research Chair in NMR Studies of Materials
> Director, Atlantic Region Magnetic Resonance Centre
> Dalhousie University
> Halifax, NS B3H 4J3
> Canada
>
> tel: 902.494.1960     net: jzwanzig@dal.ca
> fax: 902.494.1867     web: http://jwz.chem.dal.ca