On Mon, 29 Aug 2011 17:19:14 +0200, karan deep <karandeepster at gmail.com> wrote: > i don't know why logarithmic derivatives are showing extra what u can > call them spikes in original wave functions. i am attaching my input as > well as ldplot files here
the original (all-electron) wave functions have nodes, hence the logarithmic derivatives (phi'(r)/phi(r)) have spikes (divergencies) -- Lorenzo Paulatto IdR @ IMPMC/CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www-int.impmc.upmc.fr/~paulatto/ mail: 23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
