Handle disabled variational parameters in rotation derivatives #4581
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
Disabled variational parameters will return -1 from a call to
myVars.where
, leading to an out-of-bounds array access. This PR adds a check to avoid this situation.Variational parameters can be disabled due to choosing a variational subset.
Also in the case of a RHF wavefunction where there are different numbers of spin up/down electrons, there will be a different number of rotation parameters for each spin. At a higher level of managing the parameters, this case is not being handled correctly, but this fix will stop it from segfaulting on invalid array access in the meantime.
What type(s) of changes does this code introduce?
Delete the items that do not apply
Does this introduce a breaking change?
What systems has this change been tested on?
desktop
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.