Bug: add a warningquit if magnetism is larger than charge #6788
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dyzheng
reviewed
Dec 30, 2025
| chr->rhog[1][ig] = 0.5 * (rhog_mag[ig] - rhog_mag[ig+npw]); | ||
| if (chr->rhog[1][ig] < 0.0) | ||
| { | ||
| ModuleBase::WARNING_QUIT("Charge_Mixing", "Magnetism is larger than Charge at some grid, please try a smaller mixing_beta_mag!"); |
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I suggest to use "max(0.0, rhog[is][ig])" rather than if and warning_quit
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|
reopen it if needed |
mohanchen
added
Refactor
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Fix #6128
Fix #6086
Because the tolerance for negative values in numerical stability calculations is uncertain, I'm not sure whether to add a warning or a warningQuit here.