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Update Initialization.rst
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docs/source/Initialization.rst

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@@ -240,7 +240,7 @@ Some of the basic key/value pairs in the ``seqm_parameters`` dictionary are:
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- ``[1]``
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Adaptive mixing, where instead of fixing `alpha`, you let the code estimate a nearly optimal `alpha` at each step, based on changes in the density matrix elements. This gives fast convergence when things are well-behaved, with automatic damping when needed.
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Adaptive mixing, where instead of fixing the mixing coefficient `alpha`, you let the code estimate a nearly optimal `alpha` at each step, based on changes in the density matrix elements. This gives fast convergence when things are well-behaved, with automatic damping when needed.
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- ``[1, K, L, M]``
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@@ -249,7 +249,8 @@ Some of the basic key/value pairs in the ``seqm_parameters`` dictionary are:
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Advanced adaptive mixing:
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* Use linear mixing for the first ``M`` steps.
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* Start with mixing coefficient ``K`` for the first 5 steps.
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* Linearly transition the mixing coefficient from ``K`` to ``L`` between steps 6 and ``M``.
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* Linearly transition the mixing coefficient from ``K`` to ``L`` between step 6 and step ``M-5``.
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* From step ``M-5`` to step ``M`` keep the mixing coefficient ``L``
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* After step ``M``, switch to adaptive mixing.
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For example, ``[1, 0.5, 0.1, 20]`` would mean a linear mixing starting with the mixing coefficient of 0.5 for the first 5 steps, then from step 5 to step 20 the mixing coefficient transitions from 0.5 to 0.1, and adaptive mixing thereafter.

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