Skip to content

Allow returning local estimators from `expect` and `expect_and_grad`

Vicentini Filippo requested to merge localvals into master

Created by: femtobit

This PR introduces an (experimental) option _return_estimators for MCState.expect and MCState.expect_and_grad, which optionally returns the local estimators O_loc(s) = <s|O|ψ>/<s|ψ> and not just their statistics.

This is necessary for implementing #1140 and potentially other VMC regularization methods or preconditioners and also can be useful for debugging purposes (e.g., to check MCMC chain properties beyond those contained in statistics).

Merge request reports