pyscfad.scf.anderson.Anderson#

class pyscfad.scf.anderson.Anderson(param, space=6, ridge=1e-10, damp=0, start_cycle=1)[source]#

Bases: PytreeNode

Anderson mixing.

Parameters:

  • param (parameters to be mixed.)

  • space (size of subspace.)

  • ridge (ridge regularization.)

  • damp (damping factor; \(1-\beta\) in Eq. 2.3.)

  • start_cycle (starting cycle for mixing.)

References

Pollock, Sara, and Leo G. Rebholz. “Anderson acceleration for contractive and noncontractive operators.” IMA Journal of Numerical Analysis 41.4 (2021): 2841-2872.

Methods

init_state(param)

update(param, param_last)