Abort if multideterminant expansion is empty - Githubissues

QMCPACK / qmcpack

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support

http://www.qmcpack.org

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Abort if multideterminant expansion is empty #5012

Closed prckent closed 1 month ago

prckent commented 1 month ago

Proposed changes

Avoid a crash if the cutoff is too high and instead print a meaningful error message

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

Bugfix
New feature

Does this introduce a breaking change?

No

What systems has this change been tested on?

nitrogen2, gcc 13.2 nightly config

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
NA. Documentation has been added (if appropriate)

ye-luo commented 1 month ago

Test this please