allocate "mut" array for chgtrn

momokchung · momokchung · commit 0b0593b3689d · 2025-09-14T16:05:11.000-05:00
diff --git a/src/evdw.cpp b/src/evdw.cpp
@@ -31,7 +31,7 @@ static int jcount;
 
 void vdwSoftcoreData(RcOp op)
 {
-   if ((not use(Potent::VDW)) and (not use(Potent::REPULS)) and (not use(Potent::DISP)))
+   if ((not use(Potent::VDW)) and (not use(Potent::REPULS)) and (not use(Potent::DISP)) and (not use(Potent::CHGTRN)))
       return;
 
    if (op & RcOp::DEALLOC)

Original file line number	Diff line number	Diff line change
`@@ -31,7 +31,7 @@ static int jcount;`
`31`	`31`
`32`	`32`	`void vdwSoftcoreData(RcOp op)`
`33`	`33`	`{`
`34`		`- if ((not use(Potent::VDW)) and (not use(Potent::REPULS)) and (not use(Potent::DISP)))`
	`34`	`+ if ((not use(Potent::VDW)) and (not use(Potent::REPULS)) and (not use(Potent::DISP)) and (not use(Potent::CHGTRN)))`
`35`	`35`	`return;`
`36`	`36`
`37`	`37`	`if (op & RcOp::DEALLOC)`