UIJKL

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Revision as of 17:03, 27 March 2025 by Kaltakm (talk | contribs) (Created page with "This file stores the effectively screened Coulomb integrals ::<math> U_{ijkl}^{\sigma\sigma'} = \int {\rm d}{\bf r}\int {\rm d}{\bf r}' w_{i}^{*\sigma}({\bf r}) w_{j}^{\sigma}({\bf r}) U({\bf r},{\bf r}',\omega) w_{k}^{*\sigma'}({\bf r}) w_{l}^{\sigma'}({\bf r}) </math> The format is as follows: # U_ijkl = [ij,R|kl,0] # I J K L RE(V_IJKL) IM(V_IJKL) 1 1 1 1 4.3457689208 0.0000000000 2 1 1 1 0.00000213...")
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This file stores the effectively screened Coulomb integrals

The format is as follows:

# U_ijkl = [ij,R|kl,0] 
#  I   J   K   L          RE(V_IJKL)          IM(V_IJKL)
   1   1   1   1        4.3457689208        0.0000000000
   2   1   1   1        0.0000021313        0.0000001349
...