[CP2K-user] position operator matrix

[Xiaoming Wang]

Hi,

In qs_moments.F line 1212 the position operator matrix reads

eigrmat(ispin)%matrix%local_data(:, idim) = 
CMPLX(op_fm_set(1, ispin)%matrix%local_data(:, idim),
-op_fm_set(2, ispin)%matrix%local_data(:, idim), dp)

If I change the minus sign to plus, would then the 
off-diagonal elements be the transition
dipole matrix elements, which is 
mo_coeff^T*CMPLX(cosmat,sinmat)*mo_coeff?

Best,
Xiaoming
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20190405/f0e9e38b/attachment.htm>