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2026PKUCourseHW5: fix type conversion and file open check #7133

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2026PKUCourseHW5: fix type conversion and file open check #7133

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a0da04e
fix type conversion and file open check
MiniYuanBot Mar 25, 2026
dccdd56
修复 c++17 依赖问题
MiniYuanBot Mar 25, 2026
e3dca0f
尝试解决 atod 和 stod 舍入规范不同导致的测试差异问题，放宽测试范围
MiniYuanBot Mar 25, 2026
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109 changes: 76 additions & 33 deletions source/source_cell/read_pp_upf201.cpp
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Original file line number Diff line number Diff line change
@@ -1,5 +1,48 @@
#include "read_pp.h"

// convert helper function
template<typename T>
T safe_convert(const std::string& str, T default_value = T{});

template<>
int safe_convert<int>(const std::string& str, int default_value) {
try {
return std::stoi(str);
} catch (const std::invalid_argument& e) {
std::cerr << "Warning: Invalid number format '" << str << "', using default" << std::endl;
return default_value;
} catch (const std::out_of_range& e) {
std::cerr << "Warning: Number out of range '" << str << "', using default" << std::endl;
return default_value;
}
}

template<>
double safe_convert<double>(const std::string& str, double default_value) {
try {
return std::stod(str);
} catch (const std::invalid_argument& e) {
std::cerr << "Warning: Invalid number format '" << str << "', using default" << std::endl;
return default_value;
} catch (const std::out_of_range& e) {
std::cerr << "Warning: Number out of range '" << str << "', using default" << std::endl;
return default_value;
}
}

template<>
float safe_convert<float>(const std::string& str, float default_value) {
try {
return std::stof(str);
} catch (const std::invalid_argument& e) {
std::cerr << "Warning: Invalid number format '" << str << "', using default" << std::endl;
return default_value;
} catch (const std::out_of_range& e) {
std::cerr << "Warning: Number out of range '" << str << "', using default" << std::endl;
return default_value;
}
}

// qianrui rewrite it 2021-5-10
// liuyu update 2023-09-17 add uspp support
int Pseudopot_upf::read_pseudo_upf201(std::ifstream &ifs, Atom_pseudo& pp)
Expand Down Expand Up @@ -303,35 +346,35 @@ 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 = safe_convert<double>(val[ip], 0.0);
}
else if (name[ip] == "total_psenergy")
{
pp.etotps = atof(val[ip].c_str());
pp.etotps = safe_convert<float>(val[ip], 0.0);
}
else if (name[ip] == "wfc_cutoff")
{
pp.ecutwfc = atof(val[ip].c_str());
pp.ecutwfc = safe_convert<float>(val[ip], 0.0);
}
else if (name[ip] == "rho_cutoff")
{
pp.ecutrho = atof(val[ip].c_str());
pp.ecutrho = safe_convert<float>(val[ip], 0.0);
}
else if (name[ip] == "l_max")
{
pp.lmax = atoi(val[ip].c_str());
pp.lmax = safe_convert<int>(val[ip], 0);
}
else if (name[ip] == "l_max_rho")
{
this->lmax_rho = atoi(val[ip].c_str());
this->lmax_rho = safe_convert<int>(val[ip], 0);
}
else if (name[ip] == "l_local")
{
this->lloc = atoi(val[ip].c_str());
this->lloc = safe_convert<int>(val[ip], 0);
}
else if (name[ip] == "mesh_size")
{
pp.mesh = atoi(val[ip].c_str());
pp.mesh = safe_convert<int>(val[ip], 0);
this->mesh_changed = false;
if (pp.mesh % 2 == 0)
{
Expand All @@ -341,11 +384,11 @@ 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 = safe_convert<int>(val[ip], 0);
}
else if (name[ip] == "number_of_proj")
{
pp.nbeta = atoi(val[ip].c_str());
pp.nbeta = safe_convert<int>(val[ip], 0);
}
else
{
Expand Down Expand Up @@ -377,11 +420,11 @@ void Pseudopot_upf::read_pseudo_upf201_mesh(std::ifstream& ifs, Atom_pseudo& pp)
{
if (name[ip] == "dx")
{
dx = atof(val[ip].c_str());
dx = safe_convert<float>(val[ip], 0.0);
}
else if (name[ip] == "mesh")
{
pp.mesh = atoi(val[ip].c_str());
pp.mesh = safe_convert<int>(val[ip], 0);

this->mesh_changed = false;
if (pp.mesh % 2 == 0)
Expand All @@ -392,15 +435,15 @@ void Pseudopot_upf::read_pseudo_upf201_mesh(std::ifstream& ifs, Atom_pseudo& pp)
}
else if (name[ip] == "xmin")
{
xmin = atof(val[ip].c_str());
xmin = safe_convert<float>(val[ip], 0.0);
}
else if (name[ip] == "rmax")
{
rmax = atof(val[ip].c_str());
rmax = safe_convert<float>(val[ip], 0.0);
}
else if (name[ip] == "zmesh")
{
zmesh = atof(val[ip].c_str());
zmesh = safe_convert<float>(val[ip], 0.0);
}
else
{
Expand Down Expand Up @@ -501,19 +544,19 @@ void Pseudopot_upf::read_pseudo_upf201_nonlocal(std::ifstream& ifs, Atom_pseudo&
}
else if (name[ip] == "angular_momentum")
{
pp.lll[ib] = atoi(val[ip].c_str());
pp.lll[ib] = safe_convert<int>(val[ip], 0);
}
else if (name[ip] == "cutoff_radius_index")
{
this->kbeta[ib] = atoi(val[ip].c_str());
this->kbeta[ib] = safe_convert<int>(val[ip], 0);
}
else if (name[ip] == "cutoff_radius")
{
rcut[ib] = atof(val[ip].c_str());
rcut[ib] = safe_convert<float>(val[ip], 0.0);
}
else if (name[ip] == "ultrasoft_cutoff_radius")
{
rcutus[ib] = atof(val[ip].c_str());
rcutus[ib] = safe_convert<float>(val[ip], 0.0);
}
else
{
Expand Down Expand Up @@ -572,11 +615,11 @@ void Pseudopot_upf::read_pseudo_upf201_nonlocal(std::ifstream& ifs, Atom_pseudo&
}
else if (name[ip] == "nqf")
{
nqf = atoi(val[ip].c_str());
nqf = safe_convert<int>(val[ip], 0);
}
else if (name[ip] == "nqlc")
{
pp.nqlc = atoi(val[ip].c_str());
pp.nqlc = safe_convert<int>(val[ip], 0);
}
else
{
Expand Down Expand Up @@ -752,31 +795,31 @@ void Pseudopot_upf::read_pseudo_upf201_pswfc(std::ifstream& ifs, Atom_pseudo& pp
}
else if (name[ip] == "l")
{
pp.lchi[iw] = atoi(val[ip].c_str());
pp.lchi[iw] = safe_convert<int>(val[ip], 0);
if (nchi[iw] == -1)
{
nchi[iw] = pp.lchi[iw] - 1;
}
}
else if (name[ip] == "occupation")
{
pp.oc[iw] = atof(val[ip].c_str());
pp.oc[iw] = safe_convert<float>(val[ip], 0.0);
}
else if (name[ip] == "n")
{
nchi[iw] = atoi(val[ip].c_str());
nchi[iw] = safe_convert<int>(val[ip], 0);
}
else if (name[ip] == "pseudo_energy")
{
epseu[iw] = atof(val[ip].c_str());
epseu[iw] = safe_convert<float>(val[ip], 0.0);
}
else if (name[ip] == "cutoff_radius")
{
rcut_chi[iw] = atof(val[ip].c_str());
rcut_chi[iw] = safe_convert<float>(val[ip], 0.0);
}
else if (name[ip] == "ultrasoft_cutoff_radius")
{
rcutus_chi[iw] = atof(val[ip].c_str());
rcutus_chi[iw] = safe_convert<float>(val[ip], 0.0);
}
else
{
Expand Down Expand Up @@ -870,19 +913,19 @@ void Pseudopot_upf::read_pseudo_upf201_so(std::ifstream& ifs, Atom_pseudo& pp)
}
else if (name[ip] == "nn")
{
pp.nn[nw] = atoi(val[ip].c_str());
pp.nn[nw] = safe_convert<int>(val[ip], 0);
}
else if (name[ip] == "lchi")
{
pp.lchi[nw] = atoi(val[ip].c_str());
pp.lchi[nw] = safe_convert<int>(val[ip], 0);
}
else if (name[ip] == "jchi")
{
pp.jchi[nw] = atof(val[ip].c_str());
pp.jchi[nw] = safe_convert<float>(val[ip], 0.0);
}
else if (name[ip] == "oc")
{
pp.oc[nw] = atof(val[ip].c_str());
pp.oc[nw] = safe_convert<float>(val[ip], 0.0);
}
else
{
Expand All @@ -907,11 +950,11 @@ void Pseudopot_upf::read_pseudo_upf201_so(std::ifstream& ifs, Atom_pseudo& pp)
}
else if (name[ip] == "lll")
{
pp.lll[nb] = atoi(val[ip].c_str());
pp.lll[nb] = safe_convert<int>(val[ip], 0);
}
else if (name[ip] == "jjj")
{
pp.jjj[nb] = atof(val[ip].c_str());
pp.jjj[nb] = safe_convert<float>(val[ip], 0.0);
}
else
{
Expand Down
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