Berry phase dipole + smearing

[Matt W]

Hi all,

I'm trying to do vibrational calculations using finite electronic 
temperature smearing for a periodic slab system.

At the moment Berry phase dipole moments aren't implemented, it seems, so 
no intensities. 

Could anyone give me some assistance to get them working (or point out that 
it is a fundamental problem). I'm thinking that it just needs 
rho%rho_ao(ispin)%matrix to be scaled by the occupation numbers 
appropriately in qs_moments, but maybe it is tougher?

Matt 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140219/4f133ad7/attachment.htm>