update cell

mohanchen · mohanchen · commit d53da8279783 · 2025-07-14T22:31:57.000+08:00
diff --git a/source/source_cell/update_cell.cpp b/source/source_cell/update_cell.cpp
@@ -487,15 +487,11 @@ void periodic_boundary_adjustment(Atom* atoms,
             // mohan update 2011-03-21
             for (int ik = 0; ik < 3; ik++) 
             {
-                // important update: mohan update 2025-07-14, change 'if' to 'while'
-                // so I guess the following warning will not show up anymore, which
-                // I am not sure is correct or not. However, I prefer the current 
-                // implementation
-                while (atom->taud[ia][ik] < 0) 
+                if (atom->taud[ia][ik] < 0) 
                 {
                     atom->taud[ia][ik] += 1.0;
                 }
-                while (atom->taud[ia][ik] >= 1.0) 
+                if (atom->taud[ia][ik] >= 1.0) 
                 {
                     atom->taud[ia][ik] -= 1.0;
                 }
diff --git a/tests/02_NAO_Gamma/009_NO_GO_CS_CR/result.ref b/tests/02_NAO_Gamma/009_NO_GO_CS_CR/result.ref
@@ -2,4 +2,4 @@ etotref -202.4208617343214485
 etotperatomref -101.2104308672
 totalforceref 0.000000
 totalstressref 625.031700
-totaltimeref 1.81
+totaltimeref 1.83

Original file line number	Diff line number	Diff line change
`@@ -487,15 +487,11 @@ void periodic_boundary_adjustment(Atom* atoms,`
`487`	`487`	`// mohan update 2011-03-21`
`488`	`488`	`for (int ik = 0; ik < 3; ik++)`
`489`	`489`	`{`
`490`		`- // important update: mohan update 2025-07-14, change 'if' to 'while'`
`491`		`- // so I guess the following warning will not show up anymore, which`
`492`		`- // I am not sure is correct or not. However, I prefer the current`
`493`		`- // implementation`
`494`		`- while (atom->taud[ia][ik] < 0)`
	`490`	`+ if (atom->taud[ia][ik] < 0)`
`495`	`491`	`{`
`496`	`492`	`atom->taud[ia][ik] += 1.0;`
`497`	`493`	`}`
`498`		`- while (atom->taud[ia][ik] >= 1.0)`
	`494`	`+ if (atom->taud[ia][ik] >= 1.0)`
`499`	`495`	`{`
`500`	`496`	`atom->taud[ia][ik] -= 1.0;`
`501`	`497`	`}`