Analytical PCM righthand side of CPHF, analytic derivative of V_ia(q) #298
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…natm * 3 * nmo * nocc. Also bug fix here and there
wxj6000
reviewed
Jan 7, 2025
wxj6000
approved these changes
Jan 8, 2025
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Change numerical differentiation of$$V_{ia}(D)$$ (
fd_grad_vmat) to analytical differentiation. For a 31 atom, PBE0/def2-SVP/C-PCM calculation, the speedup of this function is 6x.