rcclay

**Is your feature request related to a problem? Please describe.** Spin-orbit pseudo evaluation currently follows the legacy code path, whereby the required wavefunction ratios are done through proposed moves to...

**Is your feature request related to a problem? Please describe.** Identified in PR #4042 . Basically, NLPP batched evaluation uses VirtualParticleSet. This does not have properly allocated spin arrays, and...

Commit plan for fast force derivatives.

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**Is your feature request related to a problem? Please describe.** This is my commit plan for the fast force derivative feature. This is largely targeting my own use cases (fast...

DMC Force Commit Plan

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This is a summary of planned code modifications required to enable DMC force estimators. I'm putting this here to solicit feedback and input before doing some major code work, as...

**Describe the bug** To conform with recommended best practices, I'm converting my LCAO hdf5 input files over to the new construction method laid out here: https://qmcpack.readthedocs.io/en/develop/intro_wavefunction.html#sposet-collection-input-style . Doing this for...

Better Guards Needed for Bad SPOSet Construction.

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**Describe the bug** **To Reproduce** We'll use QMCPACK/tests/solids/diamondC_1x1x1-Gaussian_pp_Tw_cplx/ system as test. 1.) Replace C_diamond-twist-third.wfj.xml with the attached XML ``` ``` 2.) Run. Should see that QMCPACK makes it all the...

Kokkos: Employ Kokkos::Kernels Wherever Possible

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For MS2.8, most of the linear-algebra intensive work was handled by a hand-coded abstraction layer, with specific calls to vendor specific libraries at the lowest level. Need to explore how...

Need to get CI testing working with Kokkos. Currently, checks are done by hand.

**Describe the bug** Probably less of a code bug but an unexpected behavior based on the available documentation. See this line: https://github.com/QMCPACK/qmcpack/blob/4a7faf845a61ed30fadc9ad4b0afd501731eb249/src/Estimators/tests/test_OneBodyDensityMatricesInput.cpp#L48 For the invalid XML examples, there are cases...

This is a very brief summary of what is needed to get VMC forces into the batched code, and what DMC forces beyond Reynolds approximation would look like. VMC Forces...