Fix: warn not to set nupdown in deltaspin calcualtion (#3765)

* Fix: warning setting nupdown in deltaspin calcualtion * add unit test
deepmodeling · Mar 25, 2024 · 91ed1df · 91ed1df
1 parent 6784cae
commit 91ed1df
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diff --git a/source/module_io/input.cpp b/source/module_io/input.cpp
@@ -4287,6 +4287,10 @@ void Input::Check(void)
         {
             ModuleBase::WARNING_QUIT("INPUT", "sccut must > 0");
         }
+        if (nupdown > 0.0)
+        {
+            ModuleBase::WARNING_QUIT("INPUT", "nupdown should not be set when sc_mag_switch > 0");
+        }
     }
     if(qo_switch)
     {

diff --git a/source/module_io/test/input_test.cpp b/source/module_io/test/input_test.cpp
@@ -1629,6 +1629,13 @@ TEST_F(InputTest, Check)
 	output = testing::internal::GetCapturedStdout();
 	EXPECT_THAT(output,testing::HasSubstr("sc_scf_nmin must >= 2"));
 	INPUT.sc_scf_nmin = 2;
+	// warning 10 of Deltaspin
+	INPUT.nupdown = 4;
+	testing::internal::CaptureStdout();
+	EXPECT_EXIT(INPUT.Check(),::testing::ExitedWithCode(0), "");
+	output = testing::internal::GetCapturedStdout();
+	EXPECT_THAT(output,testing::HasSubstr("nupdown should not be set when sc_mag_switch > 0"));
+	INPUT.nupdown = 0;
     // restore to default values
     INPUT.nspin = 1;
 	INPUT.sc_file = "none";