New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Symmetrize DFMP2 gradient to largest Abelian group of the molecule #1483

Merged
merged 1 commit into from Jan 19, 2019

Conversation

Projects
None yet
5 participants
@andysim
Copy link
Member

andysim commented Jan 18, 2019

Description

The DFMP2 gradient was not symmetrized to the molecule's (Abelian) point group before, so optimizations could potentially break symmetry, as pointed out on the forums. This PR enforces the Abelian symmetry, preventing problems with symmetry breaking in optimizations.

Todos

  • Fixes a bug in DFMP2 gradients that led to slight noise in which, in some cases, could break the symmetry of the molecule

Checklist

Status

  • Ready for review
  • Ready for merge

@andysim andysim added the bug label Jan 18, 2019

@andysim andysim added this to the Psi4 1.3 milestone Jan 18, 2019

@JonathonMisiewicz

This comment has been minimized.

Copy link
Contributor

JonathonMisiewicz commented Jan 18, 2019

Thanks for the swift investigation! This will be a good bug fix to have in 1.3.

@loriab

loriab approved these changes Jan 18, 2019

Copy link
Member

loriab left a comment

I wonder how this escaped symmetrization for so long. Thanks!

@robertodr robertodr merged commit 2a7df74 into psi4:master Jan 19, 2019

2 checks passed

continuous-integration/travis-ci/pr The Travis CI build passed
Details
psi4.psi4 #20190118.4 succeeded
Details
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment