Refactor: Issue a warning but not terminating the program, turn the volume to positive and continue, similar to QE's approach.

sunliang98 · sunliang98 · commit dd6af44bbd5a · 2025-01-17T18:12:05.000+08:00
diff --git a/source/module_cell/unitcell.cpp b/source/module_cell/unitcell.cpp
@@ -328,7 +328,13 @@ void UnitCell::setup_cell(const std::string& fn, std::ofstream& log) {
     this->omega = latvec.Det() * this->lat0 * lat0 * lat0;
     if (this->omega < 0)
     {
-        ModuleBase::WARNING_QUIT("setup_cell", "The lattice vector is left-handed, please change it to right-handed.");
+        std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
+        std::cout << " Warning: The lattice vector is left-handed; a right-handed vector is prefered." << std::endl;
+        std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
+        GlobalV::ofs_warning << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
+        GlobalV::ofs_warning << " Warning: The lattice vector is left-handed; a right-handed vector is prefered." << std::endl;
+        GlobalV::ofs_warning << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;
+        this->omega = std::abs(this->omega);
     }
     else if (this->omega == 0)
     {

Original file line number	Diff line number	Diff line change
`@@ -328,7 +328,13 @@ void UnitCell::setup_cell(const std::string& fn, std::ofstream& log) {`
`328`	`328`	`this->omega = latvec.Det() * this->lat0 * lat0 * lat0;`
`329`	`329`	`if (this->omega < 0)`
`330`	`330`	`{`
`331`		`- ModuleBase::WARNING_QUIT("setup_cell", "The lattice vector is left-handed, please change it to right-handed.");`
	`331`	`+ std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;`
	`332`	`+ std::cout << " Warning: The lattice vector is left-handed; a right-handed vector is prefered." << std::endl;`
	`333`	`+ std::cout << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;`
	`334`	`+ GlobalV::ofs_warning << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;`
	`335`	`+ GlobalV::ofs_warning << " Warning: The lattice vector is left-handed; a right-handed vector is prefered." << std::endl;`
	`336`	`+ GlobalV::ofs_warning << "%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%" << std::endl;`
	`337`	`+ this->omega = std::abs(this->omega);`
`332`	`338`	`}`
`333`	`339`	`else if (this->omega == 0)`
`334`	`340`	`{`