[Pw_forum] spherical avarage of the charge density

[Paolo Giannozzi]

On Wednesday 13 July 2005 14:48, Dariusz Chrobak wrote:

> Could anybody tell mi how the spherical avarage of the charge density
> (plot_out=0 in the chdens.x input file) is calculated?

it is calculated as explained in subroutine plot_1d of chdens.f90:

     !     spherically averaged charge: rho0(|r|) = int rho(r) dOmega
     !     rho0(r) = 4pi \sum_G rho(G) j_0(|G||r|)

with j_0(x) = sin(x)/x; or as in the attached TeX file (which actually
differs for a 4pi factor from the above)

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy
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