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2026PKUCourseHW5:replace atoi/atof with safe parsing helper #7142

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2026PKUCourseHW5:replace atoi/atof with safe parsing helper #7142

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e539a53
No.2:replace atoi/atof with safe parsing helper
Mar 26, 2026
0ede783
Update source/source_cell/read_pp_upf201.cpp
xiaoxuPekingUniversity Mar 27, 2026
39c4f54
Update source/source_cell/read_pp_upf201.cpp
xiaoxuPekingUniversity Mar 27, 2026
75ee501
Refine parse error handling in read_pp_upf201
xiaoxuPekingUniversity Mar 27, 2026
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Binary file added source/source_cell/.read_pp_upf201.cpp.swp
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82 changes: 72 additions & 10 deletions source/source_cell/read_pp_upf201.cpp
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Original file line number Diff line number Diff line change
@@ -1,4 +1,6 @@
#include "read_pp.h"
#include <string>
#include <stdexcept>

// qianrui rewrite it 2021-5-10
// liuyu update 2023-09-17 add uspp support
Expand Down Expand Up @@ -195,6 +197,66 @@ void Pseudopot_upf::getnameval(std::ifstream& ifs, int& n, std::string* name, st
return;
}

namespace // Helper functions for subsequent type conversion
{
int parse_int(const std::string& s, const std::string& key)
{
size_t pos = 0;
int value = 0;

try
{
value = std::stoi(s, &pos);
}
catch (const std::invalid_argument&)
{
ModuleBase::WARNING_QUIT("read_pp_upf201::parse_int",
"Invalid integer value for " + key + ": " + s);
}
catch (const std::out_of_range&)
{
ModuleBase::WARNING_QUIT("read_pp_upf201::parse_int",
"Out-of-range integer value for " + key + ": " + s);
}

if (pos != s.size())
{
ModuleBase::WARNING_QUIT("read_pp_upf201::parse_int",
"Invalid integer value for " + key + " (extra characters): " + s);
}

return value;
}

double parse_double(const std::string& s, const std::string& key)
{
size_t pos = 0;
double value = 0.0;
try
{
value = std::stod(s, &pos);
}
catch (const std::invalid_argument&)
{
ModuleBase::WARNING_QUIT("read_pp_upf201::parse_double",
"Invalid floating-point value for " + key + ": " + s);
}
catch (const std::out_of_range&)
{
ModuleBase::WARNING_QUIT("read_pp_upf201::parse_double",
"Out-of-range floating-point value for " + key + ": " + s);
}
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if (pos != s.size())
{
ModuleBase::WARNING_QUIT("read_pp_upf201::parse_double",
"Invalid floating-point value for " + key + " (extra characters): " + s);
}

return value;
}
}

void Pseudopot_upf::read_pseudo_upf201_header(std::ifstream& ifs, Atom_pseudo& pp)
{
if (!ModuleBase::GlobalFunc::SCAN_BEGIN(ifs, "<PP_HEADER"))
Expand Down Expand Up @@ -303,35 +365,35 @@ void Pseudopot_upf::read_pseudo_upf201_header(std::ifstream& ifs, Atom_pseudo& p
}
else if (name[ip] == "z_valence")
{
pp.zv = std::stod(val[ip]);
pp.zv = parse_double(val[ip],name[ip]);
}
else if (name[ip] == "total_psenergy")
{
pp.etotps = atof(val[ip].c_str());
pp.etotps = parse_double(val[ip],name[ip]);
}
else if (name[ip] == "wfc_cutoff")
{
pp.ecutwfc = atof(val[ip].c_str());
pp.ecutwfc = parse_double(val[ip],name[ip]);
}
else if (name[ip] == "rho_cutoff")
{
pp.ecutrho = atof(val[ip].c_str());
pp.ecutrho = parse_double(val[ip],name[ip]);
}
else if (name[ip] == "l_max")
{
pp.lmax = atoi(val[ip].c_str());
pp.lmax = parse_int(val[ip],name[ip]);
}
else if (name[ip] == "l_max_rho")
{
this->lmax_rho = atoi(val[ip].c_str());
this->lmax_rho = parse_int(val[ip],name[ip]);
}
else if (name[ip] == "l_local")
{
this->lloc = atoi(val[ip].c_str());
this->lloc = parse_int(val[ip],name[ip]);
}
else if (name[ip] == "mesh_size")
{
pp.mesh = atoi(val[ip].c_str());
pp.mesh = parse_int(val[ip],name[ip]);
this->mesh_changed = false;
if (pp.mesh % 2 == 0)
{
Expand All @@ -341,11 +403,11 @@ void Pseudopot_upf::read_pseudo_upf201_header(std::ifstream& ifs, Atom_pseudo& p
}
else if (name[ip] == "number_of_wfc")
{
pp.nchi = atoi(val[ip].c_str());
pp.nchi = parse_int(val[ip],name[ip]);
}
else if (name[ip] == "number_of_proj")
{
pp.nbeta = atoi(val[ip].c_str());
pp.nbeta = parse_int(val[ip],name[ip]);
}
else
{
Expand Down
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