Skip to content

v0.1

Compare
Choose a tag to compare
@hebrewsnabla hebrewsnabla released this 24 Mar 11:17
· 11 commits to main since this release

An implementation of Natural-orbital functional (a variation of RDMFT) based on PySCF.

Currently only PNOF5 is supported and one subspace can only contain 2 orbitals, which is identical to GVB.

Features: Second order GVB and DF-GVB.