more check for Lmax

brucefan1983 · Sep 12, 2024 · 9876e5d · 9876e5d
1 parent 96377b1
commit 9876e5d
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Showing 2 changed files with 4 additions and 1 deletion.
diff --git a/src/force/nep3.cu b/src/force/nep3.cu
@@ -940,7 +940,7 @@ static __global__ void find_partial_force_angular(
           g_gn_angular[index_left_all] * weight_left + g_gn_angular[index_right_all] * weight_right;
         float gnp12 = g_gnp_angular[index_left_all] * weight_left +
                       g_gnp_angular[index_right_all] * weight_right;
-          accumulate_f12(paramb.L_max, paramb.num_L, n, paramb.n_max_angular + 1, d12, r12, gn12, gnp12, Fp, sum_fxyz, f12);
+        accumulate_f12(paramb.L_max, paramb.num_L, n, paramb.n_max_angular + 1, d12, r12, gn12, gnp12, Fp, sum_fxyz, f12);
       }
 #else
       float fc12, fcp12;

diff --git a/src/main_nep/parameters.cu b/src/main_nep/parameters.cu
@@ -751,6 +751,9 @@ void Parameters::parse_l_max(const char** param, int num_param)
   if (!is_valid_int(param[1], &L_max)) {
     PRINT_INPUT_ERROR("l_max for 3-body descriptors should be an integer.\n");
   }
+  if (L_max < 0) {
+    PRINT_INPUT_ERROR("l_max for 3-body descriptors should >= 0.");
+  }
   if (L_max > 4) {
     PRINT_INPUT_ERROR("l_max for 3-body descriptors should <= 4.");
   }