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Semi-duplicate of (delta) density matrix #1369

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bhourahine opened this issue Jan 15, 2024 · 2 comments
Open

Semi-duplicate of (delta) density matrix #1369

bhourahine opened this issue Jan 15, 2024 · 2 comments

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@bhourahine
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          Your fix seems fine, although I'm not sure if we should simultaneously store $\mathrm{P}(\mathbf{k})$ and $\Delta\mathrm{P}(\mathbf{k})$ at all. At this point they are of course still identical, but I don't see a reason why we could not store e.g. $\Delta\mathrm{P}(\mathbf{k})$ only and calculate $\mathrm{P}(\mathbf{k})$ on the fly in the linresp routines.

Originally posted by @vanderhe in #1367 (review)

@bhourahine
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Need to refactor the handing of the density matrix for linear response, as hybrids modify the handling of this quantity,

@vanderhe
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@bhourahine Can we change the title of this issue? ;)

@vanderhe vanderhe changed the title Your fix seems fine, although I'm not sure if we should simultaneously store $\mathrm{P}(\mathbf{k})$ and $\Delta\mathrm{P}(\mathbf{k})$ at all. At this point they are of course still identical, but I don't see a reason why we could not store e.g. $\Delta\mathrm{P}(\mathbf{k})$ only and calculate $\mathrm{P}(\mathbf{k})$ on the fly in the linresp routines. Semi-duplicate of (delta) density matrix Jan 16, 2024
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