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Fix UKS Input#78

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wavefunction91 merged 2 commits into
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issue_76/fix_uks_input
Oct 27, 2023
Merged

Fix UKS Input#78
wavefunction91 merged 2 commits into
masterfrom
issue_76/fix_uks_input

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@wavefunction91

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Prior to this PR, the UKS drivers took $\frac{1}{2}(D_s \pm D_z)$ as their input. This PR removes the factor of $\frac{1}{2}$ such that the inputs retain some semblance of physical interpretation. N.B. the outputs of the UKS drivers remain the same, as it turns out that the factors cancel in any (equivalent) definition of the input densities / output potentials. See discussion in #76 + these notes for appropriate derivations.

Closes #76

@wavefunction91

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Ping @dmejiar and @elambros, please confirm that this produces the expected input/outpur behaviour in ExaChem and ChronusQ.

@ajaypanyala

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@wavefunction91 Confirming that this PR works fine after removing the 1/2 in our code.

@wavefunction91 wavefunction91 merged commit 75d21f7 into master Oct 27, 2023
@wavefunction91 wavefunction91 deleted the issue_76/fix_uks_input branch October 27, 2023 22:33
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UKS inputs require non-canonical scaling factors

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