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Nuclear Gradients#124

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maxscheurer wants to merge 16 commits intomasteradc-connect/adcc:masterfrom gradientsadc-connect/adcc:gradientsCopy head branch name to clipboard

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Commits on Oct 23, 2024

• getting started on gradients with psi4

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• add basis gradient tests

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• started cvs-adc0 gradient

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• added the cvs-adc2 1PDMs

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  iubr

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• cleaned up code; fixed a few TODOs; remaining: 1/sqrt2, antisymm, adc vs. cvs-adc rhs.

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  iubr

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• tweak test infrastructure

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• try to finally make damn tests work :(

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• flake 8 happy?

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• all molecules hate me, just h2o for now

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• refactor gradient results, add test for correlation energy

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• add adc2x gradients, fix cvs-adc2x energy stuff

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• adc3 amplitude response

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• correct densities

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• adc3 gradients working

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• warn instead of fail

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• check for warning

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