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Hartree-Fock gradient evaluation - #45

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Ra-decaying wants to merge 6 commits into
AbInitioQHub:developfrom
Ra-decaying:hf_gradient
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Hartree-Fock gradient evaluation#45
Ra-decaying wants to merge 6 commits into
AbInitioQHub:developfrom
Ra-decaying:hf_gradient

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This pull request allows users to evaluate the nuclear gradient at current molecular geometry after a Hartree-Fock calculation.

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