1RDM needs to support spin dependent bases
Open
ECP
enhancement
- Dominant language
- C++
- Stars
- 403
- Forks
- 154
- Avg merge
- 1d 12h
- Merged PRs (30d)
- 82
Description
Currently the 1RDM in VMC/DMC is projected onto a single SPOSet as a basis. In the event that the basis corresponds to molecular/Bloch orbitals (typical case so far), use of a single basis for up and down electrons is likely to be a poor choice for spin-polarized systems.
Support is needed to handle separate bases for up and down electrons to appropriately cope with systems exhibiting local magnetic moments.
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Assessment
This issue has not been assessed yet.