bec is only meaningful for qnep

brucefan1983 · brucefan1983 · commit dc5c93a9a72f · 2026-01-01T01:35:59.000+08:00
diff --git a/src/main_nep/dataset.cu b/src/main_nep/dataset.cu
@@ -996,7 +996,7 @@ std::vector<float> Dataset::get_rmse_charge(Parameters& para, int device_id)
 std::vector<float> Dataset::get_rmse_bec(Parameters& para, int device_id)
 {
   std::vector<float> rmse_array(para.num_types + 1, 0.0f);
-  if (!para.has_bec) {
+  if (!(para.charge_mode && para.has_bec)) {
     return rmse_array;
   }
 

Original file line number	Diff line number	Diff line change
`@@ -996,7 +996,7 @@ std::vector<float> Dataset::get_rmse_charge(Parameters& para, int device_id)`
`996`	`996`	`std::vector<float> Dataset::get_rmse_bec(Parameters& para, int device_id)`
`997`	`997`	`{`
`998`	`998`	`std::vector<float> rmse_array(para.num_types + 1, 0.0f);`
`999`		`- if (!para.has_bec) {`
	`999`	`+ if (!(para.charge_mode && para.has_bec)) {`
`1000`	`1000`	`return rmse_array;`
`1001`	`1001`	`}`
`1002`	`1002`