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Fix inconsistencies in formatted checkpoint files #1475
The formatted checkpoint files currently produced by Psi4 misname the orbital coefficient and the density matrix fields. This PR (re)establishes the expected behavior, as well as fixes other bugs in the code.
Notable points (developer or user-interest) that this PR has or will accomplish.
@JonathonMisiewicz AFAIK it's only printing out SCF densities. If there's a way to get unrelaxed MP2, CC, etc density matrices to print out in Psi4, that'd be great. In that case, one would just need to add in the correlated density matrices to print out on top of the SCF quantities.
shows that the density matrix does change from SCF to CCSD.
Now, I would need a function in the Wavefunction class that would get me the SCF density matrix.
@susilehtola there's https://github.com/psi4/psi4/blob/master/psi4/src/psi4/libmints/wavefunction.h#L352 but consider it API subject to change, as reference_wavefunction never really fulfilled its promise. On the other hand, if there's a test that uses that functionality, we can make sure it gets replaced with something that serves the same purpose.
Probably any wfn that has a ref_wfn is correlated.
This was referenced
Jan 18, 2019
“ At present, only SCF quantities will appear in the FCHK.” That’s not true - both the SCF and post-HF quantities are printed out. The code just assumes that if ref_wfn exists, the main density is a correlated one. Susi Lehtola Sent from my phone so excuse my brevity. On 2 Feb 2019, at 18.20, Lori A. Burns <email@example.com<mailto:firstname.lastname@example.org>> wrote: @loriab approved this pull request. I added a commit with some notes. Very glad to have this patch up. Thanks! — You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub<#1475 (review)>, or mute the thread<https://github.com/notifications/unsubscribe-auth/AArOJ5YM_MNpT_blnZqjipAEXi8HLMe3ks5vJbrZgaJpZM4Z_OW5>.