VIJKL: Difference between revisions
(Files: / Tags: grouping; self-reference {{FILE|VIJKL}}) |
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The {{FILE|VIJKL}} file stores the bare Coulomb integrals at the unit-cell origin ('''R''' = 0): | |||
::<math> | ::<math> | ||
V_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}' | V_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}' | ||
Latest revision as of 10:50, 20 March 2026
The VIJKL 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
...
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Tags: LOCALIZED_BASIS, ALGO