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  • Convergence control

Convergence control · Changes

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Update Convergence control authored Feb 21, 2022 by Gabriel Wlazłowski's avatar Gabriel Wlazłowski
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Convergence-control.md
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...@@ -11,6 +11,8 @@ npartconveps 1.0e-6 # number of particles convergence epsilon ...@@ -11,6 +11,8 @@ npartconveps 1.0e-6 # number of particles convergence epsilon
# and total particle number must be smaller than npartconveps # and total particle number must be smaller than npartconveps
# for converged solution # for converged solution
# default=1.0e-6 # default=1.0e-6
# npartconveps_a 1.0e-6 # or you can control npartconveps for each component separately using tags with `a` ...
# npartconveps_b 1.0e-6 # ... and `b` suffixes.
``` ```
The solution is regarded as *converged* when all contributions to the energy satisfy `energyconvep` for each entry ($`E_{\textrm{ffg}}=\frac{3}{5}N\varepsilon_F`$): The solution is regarded as *converged* when all contributions to the energy satisfy `energyconvep` for each entry ($`E_{\textrm{ffg}}=\frac{3}{5}N\varepsilon_F`$):
...@@ -19,7 +21,7 @@ The solution is regarded as *converged* when all contributions to the energy sat ...@@ -19,7 +21,7 @@ The solution is regarded as *converged* when all contributions to the energy sat
``` ```
and particle number satisfies criteria `npartconveps`: and particle number satisfies criteria `npartconveps`:
```math ```math
\dfrac{|N_{\sigma}^{(i)}-N_{\sigma}^{(input)}|}{N_{\uparrow}^{(input)}+N_{\downarrow}^{(input)}}<\varepsilon_{\textrm{npart}} \dfrac{|N_{\sigma}^{(i)}-N_{\sigma}^{(input)}|}{N_{\uparrow}^{(input)}+N_{\downarrow}^{(input)}}<\varepsilon_{\textrm{npart}}^{(\sigma)}
``` ```
Info about the status of convergence is printed on standard output. Info about the status of convergence is printed on standard output.
......
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