fix : update unittests of md

YuLiu98 · YuLiu98 · commit 11b3353fd341 · 2022-05-30T21:41:06.000+08:00
diff --git a/source/module_md/test/MD_func_test.cpp b/source/module_md/test/MD_func_test.cpp
@@ -20,6 +20,7 @@ class MD_func_test : public testing::Test
     void SetUp()
     {
         Setcell::setupcell(ucell);
+        Setcell::parameters();
         natom = ucell.nat;
         allmass = new double [natom];
         pos = new ModuleBase::Vector3<double> [natom];
diff --git a/source/module_md/test/setcell.h b/source/module_md/test/setcell.h
@@ -106,6 +106,7 @@ class Setcell
     static void parameters()
     {
         GlobalV::SEARCH_RADIUS = 8.5 * ModuleBase::ANGSTROM_AU;
+        GlobalV::CAL_STRESS = 1;
         //ModuleBase::Global_File::open_log(GlobalV::ofs_running, "run.log");
 
         INPUT.mdp.md_restart = 0;

Original file line number	Diff line number	Diff line change
`@@ -20,6 +20,7 @@ class MD_func_test : public testing::Test`
`20`	`20`	`void SetUp()`
`21`	`21`	`{`
`22`	`22`	`Setcell::setupcell(ucell);`
	`23`	`+ Setcell::parameters();`
`23`	`24`	`natom = ucell.nat;`
`24`	`25`	`allmass = new double [natom];`
`25`	`26`	`pos = new ModuleBase::Vector3<double> [natom];`
Original file line number	Diff line number	Diff line change
`@@ -106,6 +106,7 @@ class Setcell`
`106`	`106`	`static void parameters()`
`107`	`107`	`{`
`108`	`108`	`GlobalV::SEARCH_RADIUS = 8.5 * ModuleBase::ANGSTROM_AU;`
	`109`	`+ GlobalV::CAL_STRESS = 1;`
`109`	`110`	`//ModuleBase::Global_File::open_log(GlobalV::ofs_running, "run.log");`
`110`	`111`
`111`	`112`	`INPUT.mdp.md_restart = 0;`