[CP2K-user] position operator matrix

[Xiaoming Wang]

I appreciate if anyone give me any idea about this?

Best,
Xiaoming

On Friday, April 5, 2019 at 9:37:45 PM UTC-4, Xiaoming Wang wrote:
>
> 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_b^T*CMPLX(cosmat,sinmat)*mo_coeff_a?
>
> Best,
> Xiaoming
>
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