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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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Shared infrastructure for additional RDM-like integrals #974

Open jtkrogel opened 6 years ago

jtkrogel commented 6 years ago

A number of estimators (n(k), 1RDM, EKT, 2RDM) share the need for additional integrals to be performed. Currently each existing estimator separately performs the ratio evaluations needed for the integration.

It would be better if a shared facility was created that would generate the relevant sets of integration points (uniform random, random via density, randomly shifted uniform grid, etc), and compute the needed wavefunction ratios in an efficient, batched manner. All estimators dependent on this information could then be given access and make local use of it without duplicated and divergent effort.

prckent commented 6 years ago

Agreed. I might advocate for a single implementation of a "super estimator" to keep the code simple and permit easy reuse. A report from someone indicating that the slowdown from multiple estimators is limiting their science would up-prioritize this work.