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Localcc #14

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Localcc #14

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bgpeyton
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Description

Working on additions to the local correlation methods - namely, the ability to reserve orbitals from being truncated based on orbital extent, and generating CC-level PNOs.

Still working out the kinks - both resulting bases seem to be linearly independent, but real-time propagations tend to diverge and fail.

Todos

Notable points that this PR has either accomplished or will accomplish.

  • Extent-reserve for MP2-PNO orbitals
  • CC-level PNO
  • Tests

Questions

  • Extent-reserved (MP2) PNOs often do not converge the CC equations in 100 iterations
  • ' ' tend to cause real-time simulations to diverge by ~350au

Status

  • Ready to go

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codecov-commenter commented Nov 23, 2021

Codecov Report

Merging #14 (5411e9a) into main (a67937c) will decrease coverage by 6.04%.
The diff coverage is 86.28%.

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3 participants