Merge pull request brucefan1983#1335 from brucefan1983/zbl4

brucefan1983 · web-flow · commit e6dc88bb4ff9 · 2026-02-03T21:54:07.000+02:00
zbl4
diff --git a/src/main_nep/parameters.cu b/src/main_nep/parameters.cu
@@ -781,8 +781,8 @@ void Parameters::parse_zbl(const char** param, int num_param)
 
   if (zbl_rc_outer < 1.0f) {
     PRINT_INPUT_ERROR("outer cutoff for ZBL should >= 1.0 A.");
-  } else if (zbl_rc_outer > 3.0f) {
-    PRINT_INPUT_ERROR("outer cutoff for ZBL should <= 3.0 A.");
+  } else if (zbl_rc_outer > 4.0f) {
+    PRINT_INPUT_ERROR("outer cutoff for ZBL should <= 4.0 A.");
   }
 }
 

Original file line number	Diff line number	Diff line change
`@@ -781,8 +781,8 @@ void Parameters::parse_zbl(const char** param, int num_param)`
`781`	`781`
`782`	`782`	`if (zbl_rc_outer < 1.0f) {`
`783`	`783`	`PRINT_INPUT_ERROR("outer cutoff for ZBL should >= 1.0 A.");`
`784`		`- } else if (zbl_rc_outer > 3.0f) {`
`785`		`- PRINT_INPUT_ERROR("outer cutoff for ZBL should <= 3.0 A.");`
	`784`	`+ } else if (zbl_rc_outer > 4.0f) {`
	`785`	`+ PRINT_INPUT_ERROR("outer cutoff for ZBL should <= 4.0 A.");`
`786`	`786`	`}`
`787`	`787`	`}`
`788`	`788`