... | ... | @@ -38,18 +38,11 @@ E_pairext: NEW= 0 OLD= 0 DIFF= 0 CONVS |
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E_tot: NEW= 0.42400609 OLD= 0.42400536 DIFF= 7.2864682e-07 CONVSTATUS= PASS
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```
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# Ajusting of chemical potentials
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Static codes adjust chemical potentials automatically in such way to provide a solution with requested particle number. Following parameters control adjusting process:
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```bash
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muchange 0.5 # coefficient for changing chemical potential, default=0.5
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mumaxchange 0.05 # maximal allowed changed of chemical potential per iteration,
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# in units of Fermi energy
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```
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Chemical potentials are adjusted according to rule:
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```math
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\begin{aligned}
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\Delta\mu_{\sigma}^{(i)} &= \textrm{muchange}\,\frac{N_{\sigma}^{(\textrm{req.})}-N_{\sigma}^{(i)}}{N_{\sigma}^{(\textrm{req.})}}\\
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\textrm{if}\,|\Delta\mu_{\sigma}^{(i)}/\varepsilon_F|&>\textrm{mumaxchange}:\,\textrm{decrease}\,\textrm{magnitude}\,\textrm{of}\,\Delta\mu_{\sigma}^{(i)}\\
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\mu_{\sigma}^{(i+1)} &= \mu_{\sigma}^{(i+1)} + \Delta\mu_{\sigma}^{(i)}
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\end{aligned}
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``` |
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# Number of iterations
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TODO
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# Imposing constraints to speed up convergence
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TODO
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# Mixing types
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TODO |
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\ No newline at end of file |