Fix: forbit setting of nspin=4 without noncolin and lspinorb

dyzheng · dyzheng · commit ec203e12ebb1 · 2024-11-29T10:00:47.000Z
diff --git a/source/module_io/read_input_item_elec_stru.cpp b/source/module_io/read_input_item_elec_stru.cpp
@@ -290,6 +290,10 @@ void ReadInput::item_elec_stru()
             {
                 ModuleBase::WARNING_QUIT("ReadInput", "nspin should be 1, 2 or 4.");
             }
+            else if(para.input.nspin == 4 && !para.input.noncolin && !para.input.lspinorb)
+            {
+                ModuleBase::WARNING_QUIT("ReadInput", "nspin should be 4 only when noncolin or lspinorb is true.");
+            }
         };
         this->add_item(item);
     }

Original file line number	Diff line number	Diff line change
`@@ -290,6 +290,10 @@ void ReadInput::item_elec_stru()`
`290`	`290`	`{`
`291`	`291`	`ModuleBase::WARNING_QUIT("ReadInput", "nspin should be 1, 2 or 4.");`
`292`	`292`	`}`
	`293`	`+ else if(para.input.nspin == 4 && !para.input.noncolin && !para.input.lspinorb)`
	`294`	`+ {`
	`295`	`+ ModuleBase::WARNING_QUIT("ReadInput", "nspin should be 4 only when noncolin or lspinorb is true.");`
	`296`	`+ }`
`293`	`297`	`};`
`294`	`298`	`this->add_item(item);`
`295`	`299`	`}`