paramagnetic spin-orbit (PSO) matrix

[Hanning Chen]

Dear CP2k community,

  I am wondering how the paramagnetic spin-orbit (PSO) operator is exactly
defined in CP2k codes. In text books, the PSO is given by

                                            (Summation_i)(Summation_j)
(alpha*alpha)*(Zi/(Rij^3))*( Rj X Pj )

  where alpha is the fine structure constant, Zi is the nuclear charge , Rj
is the electron position and Pj is the electron momentum.

  If cp2k uses the same formula, the spin-orbit coupling energy should be
something like Tr(Density_matrix * PSO_matrix).

  Is "CP2k_INPUT/FORCE_EVAL/DFT/PRINT/AO_MATRICES/PSO" supposed to print out
the PSO_matrix?

 Thank you very much.


Hanning Chen

Northwestern University
Evanston, IL 60208
 <http://cp2k.berlios.de/manual/CP2K_INPUT.html>
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