Merge pull request brucefan1983#1295 from brucefan1983/fine_tune_descriptor

fine-tune descriptor by default

Author: brucefan1983

src/main_nep/parameters.cu

@@ -1329,12 +1329,21 @@ void Parameters::parse_fine_tune(const char** param, int num_param)
 {
   fine_tune = 1;
 
-  if (num_param != 3) {
-    PRINT_INPUT_ERROR("fine_tune should have two parameters.\n");
+  if (num_param != 3 && num_param != 4) {
+    PRINT_INPUT_ERROR("fine_tune should have 2 or 3 parameters.\n");
   }
 
   fine_tune_nep_txt = param[1];
   fine_tune_nep_restart = param[2];
+
+  if (num_param == 4) {
+    if (!is_valid_int(param[3], &fine_tune_descriptor)) {
+      PRINT_INPUT_ERROR("fine_tune_descriptor should be an integer.\n");
+    }
+    if (fine_tune_descriptor < 0 || fine_tune_descriptor > 1) {
+      PRINT_INPUT_ERROR("fine_tune_descriptor should be 0 or 1.");
+    }
+  }
 }
 
 void Parameters::parse_save_potential(const char** param, int num_param)

src/main_nep/parameters.cuh

@@ -66,6 +66,7 @@ public:
   bool has_bec = false; // check if there are target BEC values
   int flip_charge = 0; // 1 for flipping charges upon restarting
   int fine_tune = 0; // fine_tune option; 0=no, 1=yes
+  int fine_tune_descriptor = 1; // fine-tune descriptor; 0=no, 1=yes
   std::string fine_tune_nep_txt = "";
   std::string fine_tune_nep_restart = "";
 

src/main_nep/snes.cu

@@ -206,11 +206,11 @@ void SNES::initialize_mu_and_sigma_fine_tune(Parameters& para)
           int element_index_2 = element_map[para.atomic_numbers[t2] - 1];
           int t12 = element_index_1 * NUM89 + element_index_2;
           mu[count] = restart_mu[nk * NUM89 * NUM89 + t12 + num_ann];
-#ifdef FINE_TUNE_DESCRIPTOR
-          sigma[count] = restart_sigma[nk * NUM89 * NUM89 + t12 + num_ann];
-#else
-          sigma[count] = 0.0f * restart_sigma[nk * NUM89 * NUM89 + t12 + num_ann];
-#endif
+          if (para.fine_tune_descriptor) {
+            sigma[count] = restart_sigma[nk * NUM89 * NUM89 + t12 + num_ann];
+          } else {
+            sigma[count] = 0.0f;
+          }
           ++count;
         }
       }