Dear Xianghjun, Dear siesta users -
thank you for your helpful answer. Following your hint that I should extract
basis information for postprocessing from phiatm.f in the file atomfunctions.f
I looked at it and found the following structure:
**********************************************
subroutine phiatm(is,io,r,phi,grphi)
****
call rad_get(func,rmod,phir,dphidr)
***
end subroutine phiatm
subroutine rad_get(func,r,fr,dfdr)
****
call splint(func%delta,func%f,func%d2,func%n,r,fr,dfdr)
****
end subroutine rad_get
So phiatm calls rad_get and rad_get calls spline interpolation of some radial
data (or so it seems to me).
phiatm and rad_get seem just very elegant wrappers of spline interpolation of
orbital data that are stored somewhere else in siesta.
Hence my new question: where is the file that contains the radial data for the
set of basis orbitals used by siesta ? Can anybody help me on this ?
Best regards and thanks for any help -
D. Foerster
