QMCPACK / QMCPACK/qmcpack

Refactor Estimator Accumulation to minimize warmup step cost

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#3,609 2 comments 0 reactions 1 assignee Claimed by @PDoakORNL View on GitHub
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C++
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1d 12h
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Description

Currently in the batched drivers scalar and OperatorEstBase based estimators are alwars accumulated together.

In VMCBatched estimators are not accumulated during warmup.

In DMCBatched they must be because otherwise NaN's appear in scalar.dat output for the DMC section.

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TBD

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