[Wien] center of charge density mass - dipole moment

[Martin Gmitra]

Dear prof. Blaha and Wien users,

We would like to calculate a dipole moment on an atom or the moment within a
unit cell
when an electric field is applied. In other words we are interested to
calculate center of
the charge density mass in z-direction = integrate[ z rho(r) ] dr. What
would be the most
appropriate way to proceed? I think that one has to adapt the fact that
z=cos(theta) and,
therefore, integrate[ cos(theta) Y_l'm' Y_lm* ] dtheta dphi does not fulfill
well know
orthogonality of the spherical harmonics Y_lm. Could you provide some
starting hints,
which program within lapw2 one would modify for the purpose? Many thanks,

Martin Gmitra
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