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refactor: modify the eys-catched warning when atoms are too close (#1846)
* refactor: modify the eys-catched warning when atoms are too close * Update unitcell.cpp
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source/module_cell/unitcell.cpp

Lines changed: 10 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -1562,11 +1562,16 @@ void UnitCell::check_structure(double factor)
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{
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std::stringstream mess;
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mess << "\n%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
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mess << "WARNING: Some atoms are too close!!!" << std::endl;
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GlobalV::ofs_running << mess.str() << errorlog.str();
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std::cout << mess.str() << "Please check the nearest-neighbor list in log file." << std::endl;
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GlobalV::ofs_running << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%\n" << std::endl;
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std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%\n" << std::endl;
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mess << "%%%%%% WARNING WARNING WARNING WARNING WARNING %%%%%%" << std::endl;
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mess << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
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mess << "!!! WARNING: Some atoms are too close!!!" << std::endl;
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mess << "!!! Please check the nearest-neighbor list in log file." << std::endl;
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mess << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
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mess << "%%%%%% WARNING WARNING WARNING WARNING WARNING %%%%%%" << std::endl;
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mess << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
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GlobalV::ofs_running << mess.str() << mess.str() << mess.str() << errorlog.str();
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std::cout << mess.str() << mess.str() << mess.str() << std::endl;
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if (!all_pass)

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