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Fixed minor bug in Jacobi solver with DIIS #246

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merged 1 commit into from
May 13, 2024

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Description

There was a minor bug in the Jacobi solver when DIIS was enabled. The reported energies were based on the amplitudes before the latest DIIS extrapolation. This created a mismatch between the energies reported by QForte and those computed as the expectation value of the Hamiltonian.

The bug was fixed by computing and reporting energies based on the extrapolated amplitudes.

The assertion value of only one test had to be slightly adjusted.

User Notes

  • Features added
  • Changes to compilation (if any)

Checklist

  • [x ] Added/updated tests of new features
  • Removed comments in input files
  • Documented source code
  • Checked for redundant headers/imports
  • Checked for consistency in the formatting of the output file
  • [x ] Ready to go!

@imagoulas imagoulas requested a review from muhan-zhang May 10, 2024 15:53
@muhan-zhang muhan-zhang merged commit e8bf98a into evangelistalab:master May 13, 2024
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@imagoulas imagoulas deleted the fix_jacobi_solver_diis branch May 14, 2024 17:50
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2 participants