dftbplus / dftbplus

DFTB+ general package for performing fast atomistic simulations
http://www.dftbplus.org
Other
332 stars 164 forks source link

Semi-duplicate of (delta) density matrix #1369

Open bhourahine opened 9 months ago

bhourahine commented 9 months ago
          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 https://github.com/dftbplus/dftbplus/pull/1367#pullrequestreview-1821089622

bhourahine commented 9 months ago

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

vanderhe commented 9 months ago

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

stale[bot] commented 3 months ago

This issue has been automatically marked as stale because it has not had recent activity. It will be closed if no further activity occurs.