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  • Convergence control

Convergence control · Changes

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Update Convergence control authored Aug 12, 2021 by Gabriel Wlazłowski's avatar Gabriel Wlazłowski
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Convergence-control.md
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......@@ -75,8 +75,14 @@ mixingtype p # 'd' - mix densities, 'p' - mix potentials (default
```
Our tests show that typically the algorithm converges faster when *potentials* are used for the mixing procedure. However, we found (rare) cases where mixing of *densities* provides better efficiency.
## Disabling mixing in the first iteration
In some cases, it is required to disable mixing in the first iteration. Typically, it is required when the solver has been [initialized manually](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/wikis/Initialization%20of%20the%20st-wslda%20solvers#custom-initialization-of-the-solver), and thus integral integrity of data is not maintained. To do this use the following flag:
In some cases, it is required to disable mixing in the first iteration. Typically, it is required when:
* the solver has been [initialized manually](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/wikis/Initialization%20of%20the%20st-wslda%20solvers#custom-initialization-of-the-solver), and thus integral integrity of data is not maintained.
* [automatic interpolations](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/wikis/Automatic%20interpolations) has been applied.
In such cases, not all buffers related to the previous iteration are filled correectly. In the case of the [custom initialization](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/wikis/Initialization%20of%20the%20st-wslda%20solvers#custom-initialization-of-the-solver) most likely they are set to zero, while in the case of the [automatic interpolations](https://gitlab.fizyka.pw.edu.pl/wtools/wslda/-/wikis/Automatic%20interpolations) some quantities like $`\nu`$ or $`\tau`$ are interpolated incorrectly (strong cut-off dependence is not taken into account). To do not propagate the incomplete/incorrect data into the self-consistent process in the first we can disable fragments of the code that depend on the historical iterations.
To do this use the following flag:
```bash
nomixstart 1 # do not do mixing for starting iteration
```
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  • API version
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  • Broyden algorithm
  • C and CUDA
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  • Chemical potentials control
  • Code & Results quality
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  • Computation domain
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  • Constraining densities and potentials
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