Dear all,

I need to calculate transition dipole moments for each k-vector k between valence n and conduction n' bands. I am thinking to use simple integral to find (for example x component of) t.d.m. :

m_x= - e * integral (PSI*_n,k (x) * x * PSI_n',k (x) dx )

where PSI_n,k (x) is a real-space wavefunction:

PSI_n,k (r) = sum_G (C_n,k (G) * exp i(k+G)r )

C_n,k plane-wave coefficients with the corresponding G values I am getting from WFK.

Does anyone know if I am doing this right or I should do it in different way?

Thanks!