Fix: a bug in read_rho (#2151)

hongriTianqi · web-flow · commit cccfbb2f2ead · 2023-03-27T15:49:16.000+08:00
Co-authored-by: root &lt;hongriTianqi&gt;
diff --git a/source/module_io/read_rho.cpp b/source/module_io/read_rho.cpp
@@ -75,9 +75,9 @@ bool ModuleIO::read_rho(
 			ifs >> temp; // skip atomic number
 			ifs >> temp; // skip Z valance
 			// ModuleBase::CHECK_DOUBLE(ifs,GlobalC::ucell->atoms[it].ncpp.zv,quit); // check Z valance
-			ModuleBase::CHECK_DOUBLE(ifs,fac*ucell->atoms[it].taud[ia].x,quit);
-			ModuleBase::CHECK_DOUBLE(ifs,fac*ucell->atoms[it].taud[ia].y,quit);
-			ModuleBase::CHECK_DOUBLE(ifs,fac*ucell->atoms[it].taud[ia].z,quit);
+			ModuleBase::CHECK_DOUBLE(ifs,fac*ucell->atoms[it].tau[ia].x,quit);
+			ModuleBase::CHECK_DOUBLE(ifs,fac*ucell->atoms[it].tau[ia].y,quit);
+			ModuleBase::CHECK_DOUBLE(ifs,fac*ucell->atoms[it].tau[ia].z,quit);
 		}
 	}
 

Original file line number	Diff line number	Diff line change
`@@ -75,9 +75,9 @@ bool ModuleIO::read_rho(`
`75`	`75`	`ifs >> temp; // skip atomic number`
`76`	`76`	`ifs >> temp; // skip Z valance`
`77`	`77`	`// ModuleBase::CHECK_DOUBLE(ifs,GlobalC::ucell->atoms[it].ncpp.zv,quit); // check Z valance`
`78`		`- ModuleBase::CHECK_DOUBLE(ifs,fac*ucell->atoms[it].taud[ia].x,quit);`
`79`		`- ModuleBase::CHECK_DOUBLE(ifs,fac*ucell->atoms[it].taud[ia].y,quit);`
`80`		`- ModuleBase::CHECK_DOUBLE(ifs,fac*ucell->atoms[it].taud[ia].z,quit);`
	`78`	`+ ModuleBase::CHECK_DOUBLE(ifs,fac*ucell->atoms[it].tau[ia].x,quit);`
	`79`	`+ ModuleBase::CHECK_DOUBLE(ifs,fac*ucell->atoms[it].tau[ia].y,quit);`
	`80`	`+ ModuleBase::CHECK_DOUBLE(ifs,fac*ucell->atoms[it].tau[ia].z,quit);`
`81`	`81`	`}`
`82`	`82`	`}`
`83`	`83`