Prevent Use of Legacy Estimators with Batched Code

QMCPACK / qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support

http://www.qmcpack.org

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Prevent Use of Legacy Estimators with Batched Code #3875

Open PDoakORNL opened 2 years ago

PDoakORNL commented 2 years ago

Abort if legacy estimator is specified when the batched drivers are used.

ye-luo commented 2 years ago

@jtkrogel We do have MPC working in the batched code. https://cdash.qmcpack.org/CDash/testDetails.php?test=17171347&build=293503 It seems being added to auxH. It is likely being labelled as hamiltonian non phsyical rather than an estimator.