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Fix: nupdown = 0 for spin-unpolarized calculation #5305

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Merged
merged 1 commit into from
Oct 18, 2024
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Fix: nupdown = 0 for spin-unpolarized calculation #5305

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13 changes: 12 additions & 1 deletion source/module_io/read_input_item_elec_stru.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -235,7 +235,18 @@ void ReadInput::item_elec_stru()
para.input.nupdown = doublevalue;
para.sys.two_fermi = true;
};

item.reset_value = [](const Input_Item&, Parameter& para) {
if (para.input.nspin == 1)
{
para.sys.two_fermi = false;
}
};
item.check_value = [](const Input_Item&, const Parameter& para) {
if (para.input.nspin == 1 && para.input.nupdown != 0.0)
{
ModuleBase::WARNING_QUIT("ReadInput", "nupdown mustn't have a non-zero value for spin-unpolarized calculations.");
}
};
sync_double(input.nupdown);
this->add_item(item);
}
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