Merge pull request brucefan1983#1156 from brucefan1983/fix_virial_mismatch_nep_charege

brucefan1983 · web-flow · commit 170264902ad9 · 2025-09-17T17:46:51.000+03:00
fix virial mismatch in nep-charge
diff --git a/src/main_nep/nep_charge.cu b/src/main_nep/nep_charge.cu
@@ -560,9 +560,9 @@ static __global__ void find_force_radial(
     g_virial[n1] += s_virial_xx;
     g_virial[n1 + N] += s_virial_yy;
     g_virial[n1 + N * 2] += s_virial_zz;
-    g_virial[n1 + N * 3] = s_virial_xy;
-    g_virial[n1 + N * 4] = s_virial_yz;
-    g_virial[n1 + N * 5] = s_virial_zx;
+    g_virial[n1 + N * 3] += s_virial_xy;
+    g_virial[n1 + N * 4] += s_virial_yz;
+    g_virial[n1 + N * 5] += s_virial_zx;
   }
 }
 

Original file line number	Diff line number	Diff line change
`@@ -560,9 +560,9 @@ static __global__ void find_force_radial(`
`560`	`560`	`g_virial[n1] += s_virial_xx;`
`561`	`561`	`g_virial[n1 + N] += s_virial_yy;`
`562`	`562`	`g_virial[n1 + N * 2] += s_virial_zz;`
`563`		`- g_virial[n1 + N * 3] = s_virial_xy;`
`564`		`- g_virial[n1 + N * 4] = s_virial_yz;`
`565`		`- g_virial[n1 + N * 5] = s_virial_zx;`
	`563`	`+ g_virial[n1 + N * 3] += s_virial_xy;`
	`564`	`+ g_virial[n1 + N * 4] += s_virial_yz;`
	`565`	`+ g_virial[n1 + N * 5] += s_virial_zx;`
`566`	`566`	`}`
`567`	`567`	`}`
`568`	`568`