How to calculate radial part of the wave function?

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How to calculate radial part of the wave function?

Postby techlee » Fri Jun 07, 2019 1:50 am

Hi all,

I have a question about the projection of the wave function.

From the manual, one can get the projection of the wavefunctions onto spherical harmonics that are non zero within spheres of a radius RWIGS centered at each ion, which is written in PROOUT file.

P N l m n k ≡ ⟨ Y l m N | ϕ n k ⟩ {\displaystyle P_{{Nlmn{\mathbf {k}}}}\equiv \langle Y_{{lm}}^{{N}}|\phi _{{n{\mathbf {k}}}}\rangle }

But is there any way to calculate not only the spherical part, but also including the radial function R(r)?

Thank you!
techlee
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