LANCZOSTHR: Difference between revisions
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Description: {{TAG|LANCZOSTHR}} is used by the BSE Lanczos algorithm to stop the iterative procedure, once the dielectric function has reached numerical convergence. | Description: {{TAG|LANCZOSTHR}} is used by the BSE Lanczos algorithm to stop the iterative procedure, once the dielectric function has reached numerical convergence. | ||
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The difference between the dielectric function at two consecutive iterations, <math>i</math> and <math>i+1</math>, is computed as root-mean-square over the frequency grid | The difference between the dielectric function at two consecutive iterations, <math>i</math> and <math>i+1</math>, is computed as root-mean-square over the frequency grid | ||
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and once <math>\mathrm{RMS}[\epsilon]<=</math>LANCZOSTHR the iterative algorithm stops. | and once <math>\mathrm{RMS}[\epsilon]<=</math>{{TAG|LANCZOSTHR}} the iterative algorithm stops. | ||
== Related tag and articles == | == Related tag and articles == | ||
Revision as of 07:44, 16 October 2025
LANCZOSTHR = [real]
Default: LANCZOSTHR = [math]\displaystyle{ 10^{-3} }[/math]
Description: LANCZOSTHR is used by the BSE Lanczos algorithm to stop the iterative procedure, once the dielectric function has reached numerical convergence.
The difference between the dielectric function at two consecutive iterations, [math]\displaystyle{ i }[/math] and [math]\displaystyle{ i+1 }[/math], is computed as root-mean-square over the frequency grid
- [math]\displaystyle{ \mathrm{RMS}[\epsilon] = \sqrt{\sum_{j=1}^N\frac{1}{N}\left[\epsilon_{i}(\omega_j)-\epsilon_{i+1}(\omega_j)\right]^2} }[/math]
and once [math]\displaystyle{ \mathrm{RMS}[\epsilon]\lt = }[/math]LANCZOSTHR the iterative algorithm stops.
Related tag and articles
BSE, BSE calculations, Bethe-Salpeter equations