Fix: Initialize LCAO LDOS DMR independently - #7874
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mohanchen
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Aug 28, 2026
mohanchen
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Refactor
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What's changed?
Grid_DriverandUnitCell, removing its dependency on the main density matrix DMR lifecycle.get_pchgorget_wf, where the main DMR is not initialized.DensityMatrix::get_DMR_pointer()checks that throw standard exceptions for invalid spin indices or uninitialized DMR storage. (Be aware of "dyzheng play"!!!)