Mark Dewing

Could you describe more about what you found difficult in interfacing with the batched drivers? It would be helpful for us to know which areas need more documentation or description.

Some symbolic algebra deriving the constraints for the three body Jastrow is here: https://github.com/QMCPACK/qmc_algorithms/blob/master/Wavefunctions/ThreeBodyJastrowPolynomial.ipynb There's also the gen_three_body.py script in the same directory that does some code generation. These files...

Many of the optimizable wavefunction fragments have an "optimize" attribute in the input. How does this interact with that attribute?

One issue is distinguishing between variational parameters that should be read in from a previous optimization run but kept fixed, and ones that should be optimized during the current run....

A small comment on the name - "optimized" is past tense, but the intent is to provide a list of parts to optimize in the current run. "optimizable_subset"? - more...

I would think we would want to skip the *_legacy options, since we eventually want to get rid of those. They would still be available by setting the underlying flags,...

Would it be reasonable to say our portability strategy seems to be converging on: OpenMP offload plus small amounts of "native" programming model code for interfacing with libraries (BLAS), higher...

I'm getting some linking errors ``` ld.lld: error: undefined symbol: __tgt_target_data_update_mapper >>> referenced by test_ompBLAS.cpp >>> CMakeFiles/test_omptarget_blas.dir/test_ompBLAS.cpp.o:(void qmcplusplus::test_gemv(int, int, char)) ``` This is on my desktop machine with the aomp...

Nevermind ... I was confused about what this support was for. It's not for the offload version.

With separate sposets, the gradient test results are ``` Param_Name Value Numeric Analytic Percent jud_b 0.1 -0.5877 -0.5877 7.82e-07 spo-up_orb_rot_0000_0001 0 0.4132 0.4132 7.085e-07 spo-down_orb_rot_0000_0001 0 0.3987 0.3987 1.294e-06 ```...