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Draft: Introducing a new mixing scheme MSB1

Nicolas Tancogne-Dejean requested to merge mixing_msr1 into main

Description

Introducing a new mixing scheme MSB1.

This is the multisecant good Broyden mixing used in Wien2k The mixing parameters are automatically updated according to the papers, and the matrix are regularized using the tolerances of the paper.

The SVD inverse is slightly changed to give a more meaningful sense to the threshold.

The algorithm also include some kind of backtracking: if the residue increases too much, we don't store the step in the history.

News snippet

Introducing a new mixing scheme MSB1.

Checklist

  • I have checked that my code follows the Octopus coding standards
  • I have added tests for all the new features added in this request.
Edited by Nicolas Tancogne-Dejean

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