Refactor class DensityMatrix: remove the dependence on K_Vectors and the ambiguity of _nks
#5224
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WHUweiqingzhou
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My current opinion is that, at least in the cases without nk input, namely default nk=-1., please do not disrupt the existing code logic.
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OK. To take your point in a clearer way, I will make |
mohanchen
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Oct 17, 2024
Fisherd99
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Mar 31, 2025
…and the ambiguity of `_nks` (deepmodeling#5224) * remove dependence of DensityMatrix on K_Vectors * rename _nks as _nk to avoid ambiguity * [pre-commit.ci lite] apply automatic fixes * remove map * make nk non-optional * fix after rebase --------- Co-authored-by: pre-commit-ci-lite[bot] <117423508+pre-commit-ci-lite[bot]@users.noreply.github.com>
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The map {global nspin -> dm nspin} is not always {1->1, 2->2, 4->1}. I will use 2->1 in openshell-LR-TDDFT, where
kv->get_nks()/nspinis not equal to the real number of k-points. I renamed the latter (_nks) as_nkin classDensityMatrixand decouple it fromkv, leaving the flexibility to the user to setnspinandnkindependently.