[Pw_forum] Interpolation method used in getting projector in k-space

[Ryky Nelson]

Hello Paolo,

I just want to know what kind of algorithm (method) used to
3D-Fourier-transform and interpolate the projectors (beta functions). Does
it use the Fourier-Bessel transformation and Spline interpolation,
respectively? And thank you for the information of the subroutines.

Ryky Nelson
Institut für Anorganische Chemie
RWTH Aachen University

On Fri, Jun 17, 2016 at 12:20 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> I am not sure I understand your questions. Projectors, aka "beta
> functions", are computed in reciprocal space (variable "vkb") by
> routine "init_us_2", using interpolation from a table computed by
> routine "init_us_1"
>
> Paolo
>
> On Thu, Jun 16, 2016 at 2:33 PM, Ryky Nelson <nelson.ryky at gmail.com>
> wrote:
> > Hello QE users and developers,
> >
> > in the PAW scheme, there's a step to calculate wave-function characters
> at a
> > given k-point, i.e. <p_tilde (k) | psi_tilde(k)>. However, projectors
> > (p_tilde) are given in real-space in UPF files whereas the smooth
> > wave-functions are expanded in G(reciprocal)-space. Could someone tell me
> > how and in what subroutine(s) this wave-function character is calculated
> in
> > Espresso? Also, is there any interpolation method used in this
> calculation?
> >
> > Thank you!
> >
> > Ryky Nelson
> > Institut für Anorganische Chemie
> > RWTH Aachen University
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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