Mark Dewing

A little bit of work here https://github.com/markdewing/qmc_kernels The only kernels present are vector add (not really qmc-specific, but the simplest kernel) and 3D spline. Possible additional kernels - distance calculation...

I started from the miniqmc version. For correctness checking, the driver prints a couple of values from the reference implementation and a couple of values from the non-reference version and...

@prckent I took the numbers from QMCPACK. My understanding is that the splines are complex, and depending on the k-point, some of the values are converted to two orbitals, and...

For an example of simple kernel driver, this is the SPO driver I wrote to help with debugging the GA implementation https://github.com/markdewing/miniqmc-1/blob/kernel_drivers/src/Drivers/spo_driver.cpp

As an example for unit testing, this branch (unit_test) adds Catch2 as a unit test framework and one test (src/Particle/test/test_bcond.cpp) It builds a single unit test executable, bin/unit_test. https://github.com/markdewing/miniqmc-1/tree/unit_test/

A really short intro to the miniqmc code: The object to target is einspline_spo. In miniqmc.cpp, it is set up in spo_main.set(), and evaluated with calls to spo.evaluate_vgh (value, gradient,...

So the nested evaluation of splines is general enough to keep in the base miniapp?

It's failing to find "/format" here https://github.com/QMCPACK/qmcpack/blob/c422bdfa7446f7ade3cd7c6714b5134feea0691f/src/QMCWaveFunctions/EinsplineSetBuilderOld.cpp#L42

(For developers) PR #4268 introduced some changes that altered the behavior in this case. If `read` of "/format" and "/version" is changed to `readEntry` (which skips the error check for...

The schema files are still in the repository at https://github.com/QMCPACK/qmcpack/tree/develop/schema , but we don't use them. These could get removed as well.