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Convergence control · Changes

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Update Convergence control authored Dec 14, 2020 by Gabriel Wlazłowski's avatar Gabriel Wlazłowski
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Convergence-control.md
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......@@ -38,3 +38,18 @@ E_pairext: NEW= 0 OLD= 0 DIFF= 0 CONVS
E_tot: NEW= 0.42400609 OLD= 0.42400536 DIFF= 7.2864682e-07 CONVSTATUS= PASS
```
# Ajusting of chemical potentials
Static codes adjust chemical potentials automatically in such way to provide a solution with requested particle number. Following parameters control adjusting process:
```bash
muchange 0.5 # coefficient for changing chemical potential, default=0.5
mumaxchange 0.05 # maximal allowed changed of chemical potential per iteration,
# in units of Fermi energy
```
Chemical potentials are adjusted according to rule:
```math
\begin{aligned}
\Delta\mu_{\sigma}^{(i)} &= \textrm{muchange}\,\frac{N_{\sigma}^{(\textrm{req.})}-N_{\sigma}^{(i)}}{N_{\sigma}^{(\textrm{req.})}}\\
\textrm{if}\,|\Delta\mu_{\sigma}^{(i)}/\varepsilon_F|&>\textrm{mumaxchange}:\,\textrm{decrease}\,\textrm{magnitude}\,\textrm{of}\,\Delta\mu_{\sigma}^{(i)}\\
\mu_{\sigma}^{(i+1)} &= \mu_{\sigma}^{(i+1)} + \Delta\mu_{\sigma}^{(i)}
\end{aligned}
```
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