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fix a bug, when out_chg becomes 2, the read in function fails #6235

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Merged
merged 1 commit into from
May 25, 2025
Merged

fix a bug, when out_chg becomes 2, the read in function fails #6235

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2 changes: 1 addition & 1 deletion source/module_io/read_input_item_output.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -49,7 +49,7 @@ void ReadInput::item_output()
{
ModuleBase::WARNING_QUIT("ReadInput", "out_chg should have 1 or 2 values");
}
para.input.out_chg[0] = (item.str_values[0] == "-1") ? -1 : assume_as_boolean(item.str_values[0]);
para.input.out_chg[0] = (item.str_values[0] == "-1") ? -1 : std::stoi(item.str_values[0]);
para.input.out_chg[1] = (count == 2) ? std::stoi(item.str_values[1]) : 3;
};
item.reset_value = [](const Input_Item& item, Parameter& para) {
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1 change: 1 addition & 0 deletions tests/03_NAO_multik/05_NO_KP_DJ/INPUT → tests/03_NAO_multik/05_NO_KP_DJ_OC2/INPUT
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Expand Up @@ -26,6 +26,7 @@ basis_type lcao
ks_solver scalapack_gvx
chg_extrap second-order
out_dm 0
out_chg 2 3
pw_diag_thr 0.00001

mixing_type broyden
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0 tests/03_NAO_multik/05_NO_KP_DJ/KPT → tests/03_NAO_multik/05_NO_KP_DJ_OC2/KPT
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0 tests/03_NAO_multik/05_NO_KP_DJ/README → tests/03_NAO_multik/05_NO_KP_DJ_OC2/README
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0 tests/03_NAO_multik/05_NO_KP_DJ/STRU → tests/03_NAO_multik/05_NO_KP_DJ_OC2/STRU
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0 tests/03_NAO_multik/05_NO_KP_DJ/result.ref → .../03_NAO_multik/05_NO_KP_DJ_OC2/result.ref
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2 changes: 1 addition & 1 deletion tests/03_NAO_multik/CASES_CPU.txt
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Expand Up @@ -2,7 +2,7 @@
02_NO_KP_15
03_NO_KP_15_kpar
04_NO_KP_GTH
05_NO_KP_DJ
05_NO_KP_DJ_OC2
06_NO_KP_OU
07_NO_KP_UPF201
08_NO_KP_bspline
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