gradient of wavefunction ?

Hanning Chen chenh... at gmail.com
Tue Sep 14 17:48:53 CEST 2010


Dear CP2K developers,

  What is the subroutine to call for the calculations of the gradient of
wavefunction, i.e., the first partial derivative of wavefunction with
respect to positions?

   Thanks.

Hanning Chen
Northwestern University
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