gint : cal_pvpR_reduced, change t1<=t2 to iat1<=iat2

wenfei-li · wenfei-li · commit d5ca5877166f · 2022-05-05T15:58:14.000+08:00
diff --git a/source/src_lcao/gint_k_vl.cpp b/source/src_lcao/gint_k_vl.cpp
@@ -269,7 +269,7 @@ inline void cal_pvpR_reduced(int size, int LD_pool, int grid_index,
 		{
 			const int iat2=at[ia2];
 			const int T2 = GlobalC::ucell.iat2it[iat2];
-			if (T1 <= T2)
+			if (iat1 <= iat2)
 			{
     			int cal_num=0;
     			for(int ib=0; ib<GlobalC::pw.bxyz; ++ib)

Original file line number	Diff line number	Diff line change
`@@ -269,7 +269,7 @@ inline void cal_pvpR_reduced(int size, int LD_pool, int grid_index,`
`269`	`269`	`{`
`270`	`270`	`const int iat2=at[ia2];`
`271`	`271`	`const int T2 = GlobalC::ucell.iat2it[iat2];`
`272`		`- if (T1 <= T2)`
	`272`	`+ if (iat1 <= iat2)`
`273`	`273`	`{`
`274`	`274`	`int cal_num=0;`
`275`	`275`	`for(int ib=0; ib<GlobalC::pw.bxyz; ++ib)`