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  • Broyden algorithm

Broyden algorithm · Changes

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Update Broyden algorithm authored Feb 20, 2026 by Gabriel Wlazłowski's avatar Gabriel Wlazłowski
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Broyden-algorithm.md
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...@@ -4,20 +4,20 @@ Broyden algorithm is implemented according prescription provided in the paper: ...@@ -4,20 +4,20 @@ Broyden algorithm is implemented according prescription provided in the paper:
`st-wslda` codes support two types of updating schemes of densities: `st-wslda` codes support two types of updating schemes of densities:
* linear mixing, according to formulas (3), * linear mixing, according to formulas (3),
* Broyden mixing, according to prescription given in sec III.B. * Broyden mixing, according to the prescription given in sec III.B.
# Controlling Broyden algorithm # Controlling the Broyden algorithm
In order to activate the Broyden mixing user must activate following flag in the *input* file: In order to activate the Broyden mixing user must activate the following flag in the *input* file:
```bash ```bash
broyden 1 # activate broyden mixing, default=0 (linear mixing) broyden 1 # activate broyden mixing, default=0 (linear mixing)
``` ```
There are two parameters that control mixing parameter (alpha parameter) There are two parameters that control the mixing parameter (alpha parameter)
```bash ```bash
linearmixing 0.5 # mixing parameter (alpha) for linear mixing, default=0.5 linearmixing 0.5 # mixing parameter (alpha) for linear mixing, default=0.5
broydenmixing 0.75 # mixing parameter (alpha) for Broyden mixing, default=0.75 broydenmixing 0.75 # mixing parameter (alpha) for Broyden mixing, default=0.75
``` ```
We separate these two parameters as in general they may be different. The remaining parameters controlling the Broyden algorithm are: We separate these two parameters because, in general, they may differ. The remaining parameters controlling the Broyden algorithm are:
```bash ```bash
Mbroyden 5 # number of previous iterations used by Broyden, default=5 Mbroyden 5 # number of previous iterations used by Broyden, default=5
...@@ -36,15 +36,15 @@ stopbroyden 100 # Broyden is deactivated for iteration it=stopbr ...@@ -36,15 +36,15 @@ stopbroyden 100 # Broyden is deactivated for iteration it=stopbr
broydenautores 1 # automatic restarts of Broyden algorithm: 0-no, 1-yes (default) broydenautores 1 # automatic restarts of Broyden algorithm: 0-no, 1-yes (default)
# the Broyden is automatically restarted if significant changes # the Broyden is automatically restarted if significant changes
# between two consecutive iterations is detected. # between two consecutive iterations is detected.
broydenEmaxchg 0.1 # if the total energy between iteration change by more than broydenEmaxchg [in Effg units] broydenEmaxchg 0.1 # if the total energy between iterations changes by more than broydenEmaxchg [in Effg units]
# then Broyden is restarted, (default=0.1) # then Broyden is restarted, (default=0.1)
broydenEdelay 5 # scan energy changes only after broydenEdelay with Broyden has been executed broydenEdelay 5 # scan energy changes only after broydenEdelay with Broyden has been executed
# typically, just after starting the Broyden energy fluctuations are observed # typically, just after starting, the Broyden energy fluctuations are observed
# which should decay within a few iterations (default=5) # which should decay within a few iterations (default=5)
# Recommendation: Use startbroyden and stopbroyden only if Broyden fails to converge. # Recommendation: Use startbroyden and stopbroyden only if Broyden fails to converge.
# According to experience of our collaborators, there are cases (physical problems) # According to the experience of our collaborators, there are cases (physical problems)
# where activating Broyden only for some number of iteration provides the best performance # where activating Broyden only for some number of iterations provides the best performance
# For advanced users # For advanced users
omega0broyden 0.01 # weight omega_0, see eqn. (6) omega0broyden 0.01 # weight omega_0, see eqn. (6)
......
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Content of Documentation
Official webpage
W-BSK Toolkit