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