[Pw_forum] charge density and pot file

[Lilia Boeri]

dear Paolo,

thanks a lot for your answer. Actually, in the chdens.f90 file there was 
all that was needed: the rho (or potential) is stored in G space in the 
rhog array, and the g vectors in a vector which is called g.
So I just had to print them out! thanks a lot for your response, it was 
very useful,
best,
Lilia

On Tue, 11 Oct 2005, Paolo Giannozzi wrote:

> On Tuesday 11 October 2005 17:41, Lilia Boeri wrote:
> 
> > In particular, I have problems in locating which part of the code
> > attaches an index "ig" to a particular plane wave: i.e. how is the 
> > index i related to ix, iy,iz?
> 
> it depends on what ix, iy, iz are ... There are two different ways
> of storing G-components. One is as list of components for 
> wavevector g_i (i=1,ngm): g_i = ( G(1,i), G(2,i), G(3,i) ) * 2pi/a,
> where variable G is contained in module gvect. The other way
> is the "FFT grid" that is used to perform FFT. The latter is
> related to the former by a set of indices NL: rho(g_i) = rho_fft(nl(i))
> Unless you need to do something special, this should be more
> or less all you need
> 
> Paolo
> 
> -- 
> Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
> Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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