[Pw_forum] interpolation of radial atomic wfc

Hande Ustunel ustunel at sissa.it
Mon Jul 10 11:09:11 CEST 2006


Dear PWSCF users,

I'm trying to find out how to interpolate a radial atomic wavefunction
(obtained from the pseudopotential generator) onto the linear grid to
integrate against the sc potential in a perturbation theory framewrok. I've
looked through the code and searched the archive to find out if this
function already exists but couldn't find anything. It would be of great
help if I could get help on this. Does this (or anything similar) already
exist or should I write one of my own? Also do you see any problems with
this procedure in and of its own such as loss of accuracy.

Many thanks in advance and best regards,
Hande




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