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Core Guess #7

Merged
merged 4 commits into from
Dec 19, 2024
Merged

Core Guess #7

merged 4 commits into from
Dec 19, 2024

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ryanmrichard
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@ryanmrichard ryanmrichard commented Dec 19, 2024

Is this pull request associated with an issue(s)?
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Description
I did things out of order. While a core guess seems like it should be the next thing to implement, to do one you have to essentially need to be able to build a Fock matrix and do one update. In turn this PR:

  • Module for building Fock operator can now do the one-electron or many-electron version.
  • Adds module for the core guess.
  • Adds an integral driver module that takes an OperatorBase and dispatches accordingly (I'm leaning towards putting this in integrals, but it gets weird since it can compute Fock, J, and K matrices).
  • Adds a module for computing the Fock matrix.
  • Adds a module for computing J.
  • Adds a module for computing K.
  • Adds a module for updating the wavefunction given the current Fock matrix.

TODOs

@ryanmrichard ryanmrichard self-assigned this Dec 19, 2024
@ryanmrichard ryanmrichard marked this pull request as ready for review December 19, 2024 14:31
@ryanmrichard
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r2g.

@ryanmrichard ryanmrichard merged commit 2c024b7 into master Dec 19, 2024
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@jwaldrop107
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🚀 [bumpr] Bumped! New version:v0.0.7 Changes:v0.0.6...v0.0.7

@ryanmrichard ryanmrichard deleted the guess branch December 19, 2024 21:09
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2 participants