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Fix: Enhance the warning of ntype #7239

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Merged
mohanchen merged 3 commits into from
Apr 14, 2026
Merged

Fix: Enhance the warning of ntype #7239

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f019e83
Fix: Enhance the warning of ntype
sunliang98 Apr 14, 2026
9ee76b6
Fix: update according to copilot
sunliang98 Apr 14, 2026
791ed35
Merge branch 'develop' into fix_ntype
sunliang98 Apr 14, 2026
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24 changes: 12 additions & 12 deletions source/source_io/module_parameter/read_input.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -522,32 +522,32 @@ void ReadInput::check_ntype(const std::string& fn, int& param_ntype)
{
break;
}
else if (isalpha(temp[0]))
else if (!temp.empty() && isalpha(temp[0]))
{
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ntype_stru += 1;
}
}
}

if (param_ntype == 0)
if (ntype_stru <= 0)
{
param_ntype = ntype_stru;
GlobalV::ofs_running << " 'ntype' is no longer required in INPUT, and "
"it will be ignored. "
<< std::endl;
ModuleBase::WARNING_QUIT("ReadInput",
"Failed to detect valid ntype from STRU: no valid ATOMIC_SPECIES entries were found.");
}

if (param_ntype < 0)
{
ModuleBase::WARNING_QUIT("ReadInput", "The ntype in INPUT should not be less than 0.");
}
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else if (param_ntype != ntype_stru)
else if (param_ntype != 0 && param_ntype != ntype_stru)
{
ModuleBase::WARNING_QUIT("ReadInput",
"The ntype in INPUT is not equal to the ntype "
"counted in STRU, check it.");
}
if (param_ntype <= 0)
{
ModuleBase::WARNING_QUIT("ReadInput", "ntype should be greater than 0.");
}
else
else if (param_ntype == 0)
{
param_ntype = ntype_stru;
GlobalV::ofs_running << " 'ntype' is automatically set to " << param_ntype << std::endl;
}
}
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