Mark Dewing

The issue is not so much fusing the functionality, but rewriting all the tests to use `qmc_run_and_check_custom_scalar`. One important difference is `qmc_run_and_check_custom_scalar` takes named arguments (by using `cmake_parse_arguments`). This makes...

Test this please

Do you have an example input file for this feature? Ideally there should be a test added that also serves as an example. However, parameter filtering gets used when scaling...

Short version: Once the variational parameter management functions are set up (checkInVariables, etc), storing the parameters to the vp.h5 file should be automatic, and you should need to do nothing...

The *.vp.h5 files are a simple HDF5 format. Should you want to look at or modify them, there's a script in the test directory to help with that https://github.com/QMCPACK/qmcpack/blob/ea699798dc0c232d0d7427818f8d4dc364eaef3a/tests/molecules/He_param/convert_vp_format.py

If the three functions for managing variational parameters are implemented (which needs to happen for optimization to work), then loading the parameters from a vp.h5 file should be automatic.

There is some code to read the rotation parameters from the input file, which was part of the original LCAO rotation code. Though there's nothing to write the parameters in...

For an SPOSet to work with this implementation of the feature, it needs to implement `storeParamsBeforeRotation` and follow the "use_stored_copy" flag to `applyRotation`. (Not following the "use_stored_copy" flag is the...

The value of `ParticleSet& W;` declared in QMCCostFunctionBase is used for two purposes: 1. Get the number of particles for allocating temporary storage. 2. Create particle resources in DriverWalkerResourceCollection in...

One class was addressed in #3144 - QMCOptimizeBatched Other classes that need to be done: - QMCFixedSampleLinearOptimizeBatched - this has a large number of parameters from the quartic method. I...