Fix checkMatrix usage in some tests

[camelto2]

Please review the developer documentation
on the wiki of this project that contains help and requirements.

Proposed changes

While trying to get a new feature tested that I'm working on, I noticed that a few unit tests have incorrect usage of the "checkMatrix". Those tests were just calling checkMatrix(matA, matB) and not getting the result and checking to see if the matrices agree or not.

This means that some of those features could actually be failing and we have been missing it since the checks weren't correct. I think I caught all instances here.

What type(s) of changes does this code introduce?

Delete the items that do not apply

• Bugfix
• Testing changes (e.g. new unit/integration/performance tests)

Does this introduce a breaking change?

• No

What systems has this change been tested on?

macOS

Checklist

Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask. This is
simply a reminder of what we are going to look for before merging your code.

• Yes. This PR is up to date with current the current state of 'develop'
• Yes. Code added or changed in the PR has been clang-formatted
• Yes. This PR adds tests to cover any new code, or to catch a bug that is being fixed (Kind of, it is fixing existing tests)
• No. Documentation has been added (if appropriate)

[camelto2]

Note that there are failing tests only from the files where I fixed the checkMatrix call to actually see if the matrices agree or not. Seems like there could be lingering bugs, but haven't looked too closely yet

[ye-luo]

Test this please

[ye-luo]

@camelto2 remaining failure are from the added code?

[camelto2]

@camelto2 remaining failure are from the added code?

It looks like the CGG11-NoMPI-Real-Mixed is failing with what looks like a tolerance issue, e.g.

  CHECKED_ELSE( check.result )
with expansion:
  false

/__w/qmcpack/qmcpack/src/QMCWaveFunctions/tests/test_spline_applyrotation.cpp:672: FAILED:
explicitly with message:
  checkMatrix found bad element at 1:3  2.85123 != 2.8513

but the GCC11-NoMPI-Complex-Mixed looks like something could actually be wrong

   CHECKED_ELSE( check.result )
with expansion:
  false

/__w/qmcpack/qmcpack/src/QMCWaveFunctions/tests/test_spline_applyrotation.cpp:370: FAILED:
explicitly with message:
  checkMatrix found bad element at 1:1  (-0.0107095,0.377086) != (-0.0107111,0.
  377104)

-------------------------------------------------------------------------------
Spline applyRotation complex rotation
-------------------------------------------------------------------------------
/__w/qmcpack/qmcpack/src/QMCWaveFunctions/tests/test_spline_applyrotation.cpp:678
...............................................................................

/__w/qmcpack/qmcpack/src/QMCWaveFunctions/tests/test_spline_applyrotation.cpp:815: FAILED:
  CHECKED_ELSE( check.result )
with expansion:
  false

/__w/qmcpack/qmcpack/src/QMCWaveFunctions/tests/test_spline_applyrotation.cpp:815: FAILED:
explicitly with message:
  checkMatrix found bad element at 0:2  (-3.64174e-06,7.43674e-06) != (4.
  06802e-06,-1.0252e-05)

[camelto2]

Looks like it would still be tolerance actually. I think to add a tolerance argument into checkMatrix and that would solve the mixed precision issue

[camelto2]

Ok, so the failures were due to the fact that the checkMatrix function uses Catch2 Approx, and was always using the default epsilon. For mixed precision applyRotation in the splines, the laplacian was failing tests due to that default tolerance.

I added some functionality which allows us to pass in a desired tolerance for the element by element comparison in checkMatrix. Also added some testing of that inside the unit test for checkMatrix.

[ye-luo]

I don't feel right with this hidden choice. Could you use std::optional and default to std::nullopt_t

[camelto2]

Think I have this working with optional.

[ye-luo]

Test this please