Changes to output of optimization and frequency calculationsfor convenience

feature-request
1

Thanks to the developers of Psi4 v1.8 for this exciting software. I have a few requests to make the output of the optimization and frequency calculations more useful.

  1. For geometry optimization, when I enter "more output.dat | grep ’ ~’ " I can see the energy, rms, and other convergence stats at each geometry, but I am missing the header line that labels each column. I see in some older Psi4 documentation that the first header line in the output file used to contain a trailing ~, so it would be printed out with the grep ~ command, but that ~ seems to be missing now.

  2. I’d like a multiframe .xyz file to be updated as the geometry optimization is proceeding, showing each new geometry. I have tried to set write_trajectory true and print_trajectory_xyz_file true, but I don’t see any .xyz files in my calculation directory. Maybe I am using these variables incorrectly, but I can’t find documentation or samples for how to get a geometry optimization trajectory xyz file.

  3. During a long frequency calculation, it would be good to have some estimate of how far along the calculation is. NWChem prints out which atom is moving along which direction along which axis: “atom: 53 xyz: 2(-) wall time: 105210.0 date: Wed Aug 23 13:00:45 2023” Would it be possible to include something similar in Psi4?

I have some experience contributing to smaller python-based githubs, but am a little lost finding where to alter the Psi4 source code to implement these changes.

2

Issue #1 has been noticed already, and the fix is in the pipeline.
Issue #2 may have resulted from recent changes to logging and output. I wonder if you are running psi4 directly or python … “import psi4” when you are unable to get the trajectory output?

3

Hi Rollin,

Thank you for the info and glad to hear issue #1 is already getting fixed. Issue #2, I am running psi4 directly from the commandline rather than as a python module. It is version 1.8 (a developmental version I installed last week to fix errors with max angular momentum) I’ve attached my input file. The output file is too large to attach, but I’ve pasted the beginning below, which doesn’t have details about which git revision is installed.

-----------------------------------------------------------------------
      Psi4: An Open-Source Ab Initio Electronic Structure Package
                           Psi4 1.8 release

                     Git: Rev {} zzzzzzz 


D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish,

If you think the trajectory xyz output will only work when running psi4 as an imported python module, I can try that option.

input.dat (896 Bytes)

4

Hey, I’m running into the same issue when using psi4 as a python module. Did you manage to make it work yet?