Skip to content
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

Fix bug in Davidson-Liu and upgrade tests to use Forte's MCSCF code #305

Merged
merged 16 commits into from
Jan 16, 2023
Merged

Fix bug in Davidson-Liu and upgrade tests to use Forte's MCSCF code #305

merged 16 commits into from
Jan 16, 2023

Conversation

fevangelista
Copy link
Member

@fevangelista fevangelista commented Jan 16, 2023

Description

This PR started with the goal of fixing a small issue with the python test cases. The problem was easily fixed by zeroing the sigma vectors upon collapse of the Davidson-Liu solutions. However, due to changes in psi4 many test cases that use the MCSCF module in psi4 failed to pass. This was a good motivation to move all tests to use Forte's MCSCF_TWO_STEP code.

User Notes

  • Fixed bug in DL that affected some python tests
  • Cleaned up checks for orthonormality of DL solutions
  • Add check for symmetry of DL projected Hamiltonian
  • Changed all tests that use mcscf to use mcscf_two_step
  • Checks that string options match allowed values (when an allowed list is provided)
  • Finite difference optimization is broken because of issues with how options are handled across psi4/forte (see Fix finite difference #306)
  • Some reference values have changed, especially for tests: mrdsrg-ldsrg2-qc-df-2
  • Fixed bug in SigmaVectorSparse class due to race condition

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
  • Ready to go!

@fevangelista fevangelista merged commit 544658a into evangelistalab:master Jan 16, 2023
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant