raise error when train_mode==0 and atomic_v==1

Yi-FanLi · Yi-FanLi · commit 68ca34680c7c · 2025-04-25T17:24:48.000-04:00
diff --git a/src/main_nep/parameters.cu b/src/main_nep/parameters.cu
@@ -169,6 +169,12 @@ void Parameters::calculate_parameters()
     }
   }
 
+  if (train_mode == 0) {
+    if (atomic_v == 1) {
+      PRINT_INPUT_ERROR("Atomic tensor is only supported for dipole or polarizability model.");
+    }
+  }
+
   if (train_mode != 0 && train_mode != 3) {
     // take virial as dipole or polarizability
     lambda_e = lambda_f = 0.0f;

Original file line number	Diff line number	Diff line change
`@@ -169,6 +169,12 @@ void Parameters::calculate_parameters()`
`169`	`169`	`}`
`170`	`170`	`}`
`171`	`171`
	`172`	`+ if (train_mode == 0) {`
	`173`	`+ if (atomic_v == 1) {`
	`174`	`+ PRINT_INPUT_ERROR("Atomic tensor is only supported for dipole or polarizability model.");`
	`175`	`+ }`
	`176`	`+ }`
	`177`	`+`
`172`	`178`	`if (train_mode != 0 && train_mode != 3) {`
`173`	`179`	`// take virial as dipole or polarizability`
`174`	`180`	`lambda_e = lambda_f = 0.0f;`