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Fix: Enhance the warning message when the XC name cannot be recognized. #6025

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Merged
merged 1 commit into from
Mar 19, 2025
Merged

Fix: Enhance the warning message when the XC name cannot be recognized. #6025

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6 changes: 5 additions & 1 deletion source/module_hamilt_general/module_xc/xc_functional.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -263,7 +263,11 @@ void XC_Functional::set_xc_type(const std::string xc_func_in)
func_id = std::get<1>(type_id);
use_libxc = true;
#else
ModuleBase::WARNING_QUIT("xc_functional.cpp","functional name not recognized!");
std::string message = "Unrecognized exchange-correlation functional '"+ xc_func +"'.\n"
" Possible source: Pseudopotential file or dft_functional parameter.\n"
" Please explicitly set dft_functional in INPUT,\n"
" or verify the functional name is supported.";
ModuleBase::WARNING_QUIT("xc_functional.cpp",message);
#endif
}

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18 changes: 16 additions & 2 deletions source/module_hamilt_general/module_xc/xc_functional_libxc.cpp
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Expand Up @@ -82,13 +82,27 @@ std::pair<int,std::vector<int>> XC_Functional_Libxc::set_xc_type_libxc(std::stri
token = xc_func_in.substr(0, pos);
int id = xc_functional_get_number(token.c_str());
std::cout << "func,id" << token << " " << id << std::endl;
if (id == -1) { ModuleBase::WARNING_QUIT("XC_Functional::set_xc_type_libxc","functional name not recognized!"); }
if (id == -1)
{
std::string message = "Unrecognized exchange-correlation functional '"+ xc_func_in +"'.\n"
" Possible source: Pseudopotential file or dft_functional parameter.\n"
" Please explicitly set dft_functional in INPUT,\n"
" or verify the functional name is supported.";
ModuleBase::WARNING_QUIT("XC_Functional::set_xc_type_libxc",message);
}
func_id.push_back(id);
xc_func_in.erase(0, pos + delimiter.length());
}
int id = xc_functional_get_number(xc_func_in.c_str());
std::cout << "func,id" << xc_func_in << " " << id << std::endl;
if (id == -1) { ModuleBase::WARNING_QUIT("XC_Functional::set_xc_type_libxc","functional name not recognized!"); }
if (id == -1)
{
std::string message = "Unrecognized exchange-correlation functional '"+ xc_func_in +"'.\n"
" Possible source: Pseudopotential file or dft_functional parameter.\n"
" Please explicitly set dft_functional in INPUT,\n"
" or verify the functional name is supported.";
ModuleBase::WARNING_QUIT("XC_Functional::set_xc_type_libxc",message);
}
func_id.push_back(id);

return std::make_pair(func_type, func_id);
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