Skip to content

Commit

Permalink
Update README.md
Browse files Browse the repository at this point in the history
  • Loading branch information
nmayhall-vt committed May 10, 2023
1 parent 932b773 commit 8a3a254
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion README.md
Original file line number Diff line number Diff line change
Expand Up @@ -8,7 +8,7 @@ OrbitalPartitioning

A very simple package that contains a few functions that perform SVD-based orbital rotations. This doesn't depend on any particular electronic structure theory packages, only numpy/scipy.

## Function: `svd_subspace_partioning`
## Function: `svd_subspace_partitioning`
Find orbitals that most strongly overlap with the projector, `P`, by doing rotations within each orbital block. This function will split a list of Orbital Spaces up into separate `fragment` and `environment` blocks, _while maintiaing the same number of fragment orbitals as specified by the projector_.

For example, if we have 3 orbital blocks, say the occupied, singly, and virtual orbitals,
Expand Down

0 comments on commit 8a3a254

Please sign in to comment.