VIJKL: Difference between revisions
(Created page with "This file stores the Coulomb integrals ::<math> 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 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 0.00000310...") |
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::<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}' | ||
\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}'|} | \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> | </math> | ||
The format is as follows: | The format is as follows: | ||
Revision as of 09:21, 28 March 2025
This file stores the Coulomb integrals
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 ...