fix casscf-1 c1 - Githubissues

evangelistalab / forte

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fix casscf-1 c1 #372

Open lcyyork opened 9 months ago

lcyyork commented 9 months ago

Description

Add screening to remove small gradients (< 1.0e-12) for test case casscf-1.

User Notes

[ ] Features added
[ ] Changes to compilation (if any)

Checklist

[ ] Added/updated tests of new features and included a reference output.ref file
[ ] Removed comments in code and input files
[ ] Documented source code
[ ] Checked for redundant headers
[ ] Checked for consistency in the formatting of the output file
[ ] Documented new features in the manual
[x] Ready to go!

fevangelista commented 9 months ago

I think this makes sense as a solution, but I would add that in general it is good to have a MCSCF that can break symmetry (if this is what is happening). I did not have time to look at this yet, but I would like to see what happens to the final orbitals when this patch is not applied. Let me put this on hold for a second.