MSD arbitrary species evaluation (1/N)

[shivupa]

Proposed changes

This PR generalizes the functions in MultiSlaterDeterminantFast to work with an arbitrary number of particle types. This lifts the previous restriction of alpha/beta electrons. This is related to #2935.

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

• New feature
• Refactoring (no functional changes, no api changes)

Does this introduce a breaking change?

• No, this is backwards compatible.

What systems has this change been tested on?

Workstation Ryzen 5900x/ GCC 10.2 Real build

Checklist

• 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
• No. This PR adds tests to cover any new code, or to catch a bug that is being fixed
• No. Documentation has been added (if appropriate). This is not needed I think.

In future PR(s), further generalization is necessary. This involves most of what needs to be touched in MultiSlaterDeterminantFast.* so I am opening this for review.

[qmc-robot]

Can one of the admins verify this patch?

[prckent]

OK to test

[prckent]

Thanks Shiv!

[camelto2]

This should largely address the problems in #2698. However, for full functionality we would need the orbital optimization to work as well. Changes will be needed in MultiDiracDeterminant as well as RotatedSPOs (essentially the problem is evaluateDerivatives and evaluateDerivativesWF which have hard coded dependencies on there being "alpha" and "beta" information passed into the functions)

[shivupa]

I am not sure why some of the builds are failing. It looks like the jobs weren't able to check out the branch

Checking out Revision 767617fff5964493be86f22a17f89aef4e3e95c5 (refs/remotes/origin/pr/2947/merge)
 > git config core.sparsecheckout # timeout=10
 > git checkout -f 767617fff5964493be86f22a17f89aef4e3e95c5 # timeout=10
FATAL: Could not checkout 767617fff5964493be86f22a17f89aef4e3e95c5
hudson.plugins.git.GitException: Command "git checkout -f 767617fff5964493be86f22a17f89aef4e3e95c5" returned status code 128:
stdout: 
stderr: fatal: reference is not a tree: 767617fff5964493be86f22a17f89aef4e3e95c5

Did I break this?

[markdewing]

This is a transient problem on checkout. You didn't do anything to break it.

[ye-luo]

Great improvements.

[ye-luo]

Test this please

[shivupa]

Hi I'm not ignoring this just busy with some other tasks. I should get to this within a day or two

[ye-luo]

Remove {}

[shivupa]

Sorry about that I had missed some of your comments. I updated the remaining issues. I also did some additional cleaning. @ye-luo

[ye-luo]

LGTM now. Please address the last few minor change requests and remove WIP if you think it is ready for merging.

[shivupa]

LGTM now. Please address the last few minor change requests and remove WIP if you think it is ready for merging.

Thanks for the review! I updated it. Should be good to go now