QMCPACK / QMCPACK/qmcpack

Automate J2 cusp value in case of spin-orbit

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#5,180 4 comments 0 reactions 0 assignees View on GitHub
enhancement
Dominant language
C++
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403
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154
Avg merge
1d 12h
Merged PRs (30d)
82

Description

**Is your feature request related to a problem? Please describe.**
Current code set J2 spin-like cusp value to `-0.25` by default but this is not a good value for SO.
**Describe the solution you'd like**
Some change can be made in the J2 builder to detect if SO is in use and set the value to `-0.5` by default.
In addition, there is a missing check probably to stop more than one species in the electron particle set when SO is in use.

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