Thanks to visit codestin.com
Credit goes to github.com

Skip to content
Discussion options

You must be logged in to vote

As a temporary solution, do not call fcisolver.make_rdm1 with ao_repr=True. Then transform the FCI density matrix with the MO coefficients mf.mo_coeff

dm1 = mf.mo_coeff.dot(fcisolver.make_rdm1()).dot(mf.mo_coeff.T)

Replies: 3 comments

Comment options

You must be logged in to vote
0 replies
Answer selected by sunqm
Comment options

You must be logged in to vote
0 replies
Comment options

You must be logged in to vote
0 replies
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
3 participants
Converted from issue

This discussion was converted from issue #1861 on January 27, 2025 05:26.