VIJKL
This file stores the bare Coulomb integrals at the unit-cell origin (R = 0):
- [math]\displaystyle{ V_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}' \frac{ w_{i}^{*\sigma}({\bf r}) w_{j}^{\sigma}({\bf r}) w_{k}^{*\sigma'}({\bf r}') w_{l}^{\sigma'}({\bf r}')}{|{\bf r}-{\bf r}'|} }[/math]
The columns I, J, K, L are the Wannier function indices; RE and IM are the real and imaginary parts. The format is as follows:
# V_ijkl = [ij,R|kl,0]
# I J K L RE(V_IJKL) IM(V_IJKL)
1 1 1 1 14.4576272582 0.0000000000
2 1 1 1 0.0000010313 0.0000031049
...
Related tags and articles
Constrained–random-phase–approximation formalism, UIJKL, URijkl, VRijkl, LOCALIZED_BASIS, ALGO