LTWO CENTER: Difference between revisions
(Created page with "{{TAGDEF|LTWO_CENTER|[logical]|.FALSE.}} Description: {{TAG|LTWO_CENTER}} calculates off-center Coulomb integrals Coulomb integrals. ---- When chosen, the system calculates two types of integrals: * Bare integrals (stored in {{FILE|VRijkl}}) ::<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}'...") |
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{{TAG|ALGO}} | {{TAG|ALGO}} | ||
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== References == | == References == | ||
Revision as of 14:39, 13 March 2026
LTWO_CENTER = [logical]
Default: LTWO_CENTER = .FALSE.
Description: LTWO_CENTER calculates off-center Coulomb integrals Coulomb integrals.
When chosen, the system calculates two types of integrals:
- Bare integrals (stored in VRijkl)
- [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}'+{\bf R}) w_{l}^{\sigma'}({\bf r}'+{\bf R})}{|{\bf r}-{\bf r}'|} }[/math]
- Effectively screened integrals (stored in URijkl)
- [math]\displaystyle{ 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}'+{\bf R}) w_{l}^{\sigma'}({\bf r}'+{\bf R}) }[/math]
Related tags and articles
LDISENTANGLED, LWEIGHTED, LSCRPA, ALGO